Bis(3-aminopropyl)amine

Details

• Internal ID: 766488e9-c1f6-44db-837a-06faefc15c58
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Secondary amines > Dialkylamines
• IUPAC Name: N'-(3-aminopropyl)propane-1,3-diamine
• SMILES (Canonical): C(CN)CNCCCN
• SMILES (Isomeric): C(CN)CNCCCN
• InChI: InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2
• InChI Key: OTBHHUPVCYLGQO-UHFFFAOYSA-N
• Popularity: 484 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₇N₃
• Molecular Weight: 131.22 g/mol
• Exact Mass: 131.142247555 g/mol
• Topological Polar Surface Area (TPSA): 64.10 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -0.73
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• Bis(3-aminopropyl)amine
• Dipropylenetriamine
• 56-18-8
• 3,3'-Iminobispropylamine
• 3,3'-Diaminodipropylamine
• Caldine
• 3,3'-Iminobis(propylamine)
• 1,7-Diamino-4-azaheptane
• 4-Azaheptane-1,7-diamine
• N-(3-Aminopropyl)-1,3-propanediamine
• 3,3-Diaminodipropylamine
• Aminobis(propylamine)
• Iminobis(propylamine)
• 3,3'-Iminodi(propylamine)
• P 2 (hardener)
• Imino-bis(3-propylamine)
• Dipropylentriamin
• N-3-Aminopropyl-1,3-diaminopropane
• Dipropylene triamine
• 1,3-Propanediamine, N-(3-aminopropyl)-
• 4-Azaheptamethylenediamine
• Dipropylenetriamine (VAN)
• N-(3-aminopropyl)propane-1,3-diamine
• Propylamine, 3,3'-iminobis-
• Dipropylamine, 3,3'-diamino-
• N'-(3-aminopropyl)propane-1,3-diamine
• 3,3'-Iminodipropylamine
• 1-Propanamine, 3,3'-iminobis-
• NSC 7773
• 1,5,9-triazanonane
• 3,3'-Iminopropylamine
• 3,3'-iminobis-Propylamine
• 3,3'-diamino-Dipropylamine
• RN1144MGND
• CHEMBL28743
• 1,3-Propanediamine, N1-(3-aminopropyl)-
• DTXSID0025440
• CHEBI:16841
• NSC-7773
• Initiating explosive iminobispropylamine
• 3,3'-Iminobis[propylamine]
• Bis-(3-aminopropyl)amine
• Dipropylentriamin [German]
• CCRIS 4826
• di(3-aminopropyl)amine
• EINECS 200-261-2
• UN2269
• UNII-RN1144MGND
• BRN 1071254
• AI3-25361
• Dipropylenetriame
• N-3-Aminopropyl
• NSD
• -1,3-propanediamine
• 3,3'-Diaminopropylamine
• Propylamine,3'-iminobis-
• Dipropylamine,3'-diamino-
• EC 200-261-2
• 1, N-(3-aminopropyl)-
• 3, 3'-Diaminodipropylamine
• WLN: Z3M3Z
• SCHEMBL15387
• 1-Propanamine,3'-iminobis-
• Bis(3,3'-aminopropyl)amine
• 3,3''-iminodi(propylamine)
• 4-04-00-01278 (Beilstein Handbook Reference)
• N,N-bis(3-aminopropyl)amine
• 3,3''-iminobis(propylamine)
• 3,3'-iminobis-1-Propanamine
• 3,3'-azanediyldi(propanamine)
• DTXCID505440
• Bis(3-aminopropyl)amine, 98%
• 3,3''-azanediyldi(propanamine)
• DIPROPYLENETRIAMINE [INCI]
• NSC7773
• 3, {3'-Iminobis[propylamine]}
• N,N-bis-(3-amino-propyl)-amine
• AMY14287
• STR03128
• Tox21_202847
• BDBM50009367
• MFCD00008214
• AKOS006223909
• UN 2269
• CAS-56-18-8
• n1-(3-aminopropyl)propane-1,3-diamine
• N-(3-Aminopropyl)-1, 3-propanediamine
• NCGC00260393-01
• D0090
• Initiating explosive iminobispropylamine (dot)
• 1,3-PROPANEDIAMINE,N-(3-AMINOPROPYL)-
• C03375
• EN300-113765
• 3,3'-Iminodipropylamine [UN2269] [Corrosive]
• Bis(3-aminopropyl)amine, purum, >=97.0% (GC)
• Q3878510
• W-109255
• Z1203577926

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8764	87.64%
Caco-2	+	0.7609	76.09%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Lysosomes	0.9088	90.88%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.9695	96.95%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9365	93.65%
P-glycoprotein inhibitior	-	0.9772	97.72%
P-glycoprotein substrate	-	0.6076	60.76%
CYP3A4 substrate	-	0.7797	77.97%
CYP2C9 substrate	-	0.8220	82.20%
CYP2D6 substrate	+	0.5676	56.76%
CYP3A4 inhibition	-	0.9628	96.28%
CYP2C9 inhibition	-	0.8867	88.67%
CYP2C19 inhibition	-	0.9048	90.48%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	+	0.7746	77.46%
CYP2C8 inhibition	-	0.9716	97.16%
CYP inhibitory promiscuity	-	0.9329	93.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.6363	63.63%
Eye corrosion	+	0.9951	99.51%
Eye irritation	+	0.9373	93.73%
Skin irritation	+	0.8049	80.49%
Skin corrosion	+	0.9671	96.71%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7072	70.72%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	+	0.4737	47.37%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5593	55.93%
Acute Oral Toxicity (c)	III	0.8264	82.64%
Estrogen receptor binding	-	0.9077	90.77%
Androgen receptor binding	-	0.8032	80.32%
Thyroid receptor binding	-	0.8078	80.78%
Glucocorticoid receptor binding	-	0.8442	84.42%
Aromatase binding	-	0.8481	84.81%
PPAR gamma	-	0.8732	87.32%
Honey bee toxicity	-	0.9362	93.62%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.9035	90.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.78%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.65%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.07%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.08%	97.23%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	83.65%	94.01%
CHEMBL4581	P52732	Kinesin-like protein 1	83.32%	93.18%
CHEMBL2916	O14746	Telomerase reverse transcriptase	82.72%	90.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.81%	91.38%

Plants that contains it

• Hydrilla verticillata
• Medicago sativa
• Utricularia intermedia

Cross-Links

• PubChem: 5942
• LOTUS: LTS0145045
• wikiData: Q3878510