2-Amino-2-methyl-1,3-propanediol

Details

• Internal ID: ed22bd14-67a2-4d2b-9277-7b2647f99d75
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols
• IUPAC Name: 2-amino-2-methylpropane-1,3-diol
• SMILES (Canonical): CC(CO)(CO)N
• SMILES (Isomeric): CC(CO)(CO)N
• InChI: InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3
• InChI Key: UXFQFBNBSPQBJW-UHFFFAOYSA-N
• Popularity: 201 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₁NO₂
• Molecular Weight: 105.14 g/mol
• Exact Mass: 105.078978594 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -1.31
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• 115-69-5
• 2-Amino-2-methylpropane-1,3-diol
• AMPD
• Aminoglycol
• Aminomethyl propanediol
• 1,3-Propanediol, 2-amino-2-methyl-
• Isobutandiol-2-amine
• Ammediol
• 1,1-Di(hydroxymethyl)ethylamine
• 2-Amino-2-methyl-1,3-propandiol
• Amediol
• 2-AMINO-2-METHYLPROPANEDIOL
• NSC 6364
• AMPO
• CZ7BU4QZJZ
• UNII-CZ7BU4QZJZ
• EINECS 204-100-7
• BRN 0635708
• AI3-03949
• 2-Amino-2-methylpropan-1,3-diol
• 2-methyl-2-amino-1,3-propanediol
• NSC-6364
• 1,3-Dihydroxy-2-methyl-2-propylamine
• 1,3-Dihydroxy-2-amino-2-methylpropane
• 4-04-00-01881 (Beilstein Handbook Reference)
• MFCD00004678
• 2-amino-2-methyl-propane-1,3-diol
• 1, 2-amino-2-methyl-
• SCHEMBL23687
• CHEBI:991
• 11-Di(hydroxymethyl)ethylamine
• DTXSID7059430
• WLN: Q1XZ1 & 1Q
• 1 1-Di(hydroxymethyl)ethylamine
• UXFQFBNBSPQBJW-UHFFFAOYSA-
• 1,1-di (hidroximetil) etilamina
• NSC6364
• 2-amino-2-methyl-1,3propanediol
• 2-amino-2-methylpropane-1,3diol
• 2-amino-2-metilpropan-1,3-diol
• 2-amino-2-methyl-1-3-propandiol
• 2-Amino-2-methylpropan-1 3-diol
• 2-metil-2-amino-1,3-propanodiol
• Amino-2 mthyl-2 propanediol-1,3
• 2-amino-2-methylpropane 1,3-diol
• AMY14265
• 2-Amino-2-methyl-1 3-propanediol
• 2-hydroxymethyl-2-amino-1-propanol
• 2-Methyl-2-amino-1 3-propanediol
• BBL027473
• STL373468
• 1,3-propanodiol, 2-amino-2-metil-
• 2-amino-2-metil-1, 3--propanodiol
• AMINOMETHYL PROPANEDIOL [INCI]
• 1,3-dihidroxi-2-metil-2-propilamina
• 13-Dihydroxy-2-amino-2-methylpropane
• AKOS006222995
• 1 3-Dihydroxy-2-methyl-2-propylamine
• 1,3-dihidroxi-2-amino-2-metilpropano
• AT27658
• CS-W017770
• HY-W017054
• SB83841
• 1 3-Dihydroxy-2-amino-2-methylpropane
• 1,3-dihydroxy-2-methyl-2-amino-propane
• VS-08545
• LS-120137
• 2- amino- 2- methylpropane- 1, 3- diol
• A0332
• FT-0611017
• 2-Amino-2-methyl-1,3-propanediol, >=99%
• EN300-93582
• PROPANE-1,3-DIOL, 2-AMINO-2-METHYL-
• 2-AMINO-2-METHYL-1,3-PROPANEDIOL [MI]
• 2 - amino - 2 - methylpropane - 1,3 - diol
• J-003318
• Q3598002
• 2-Amino-2-methyl-1,3-propanediol, >=97.0% (GC)
• F2190-0374
• 95E0210B-CCBA-4485-9DA0-34844FF88E42
• 2-Amino-2-methyl-1,3-propanediol, BioUltra, >=99.5% (NT)
• InChI=1/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3
• 2-Amino-2-methyl-1,3-propanediol, BioXtra, pH 10.0-12.0 (20 C, 0.5 M in H2O), >=99%

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9619	96.19%
Caco-2	+	0.7099	70.99%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.9331	93.31%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9702	97.02%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9142	91.42%
P-glycoprotein inhibitior	-	0.9841	98.41%
P-glycoprotein substrate	-	0.9700	97.00%
CYP3A4 substrate	-	0.7856	78.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3720	37.20%
CYP3A4 inhibition	-	0.9440	94.40%
CYP2C9 inhibition	-	0.9293	92.93%
CYP2C19 inhibition	-	0.9110	91.10%
CYP2D6 inhibition	-	0.8613	86.13%
CYP1A2 inhibition	-	0.7573	75.73%
CYP2C8 inhibition	-	0.9922	99.22%
CYP inhibitory promiscuity	-	0.9715	97.15%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.6176	61.76%
Eye corrosion	+	0.5385	53.85%
Eye irritation	+	0.8315	83.15%
Skin irritation	+	0.7394	73.94%
Skin corrosion	-	0.6231	62.31%
Ames mutagenesis	-	0.8508	85.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.8152	81.52%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.9379	93.79%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6346	63.46%
Acute Oral Toxicity (c)	IV	0.6263	62.63%
Estrogen receptor binding	-	0.9364	93.64%
Androgen receptor binding	-	0.9272	92.72%
Thyroid receptor binding	-	0.8393	83.93%
Glucocorticoid receptor binding	-	0.8525	85.25%
Aromatase binding	-	0.9066	90.66%
PPAR gamma	-	0.8870	88.70%
Honey bee toxicity	-	0.9762	97.62%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.9795	97.95%

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	91.94%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.74%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.72%	97.25%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	80.98%	94.01%
CHEMBL2581	P07339	Cathepsin D	80.45%	98.95%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 1531
• NPASS: NPC185521