N-(3-(Aminomethyl)benzyl)acetamidine

Details

• Internal ID: 572238bd-817d-4acd-a802-e71bdff5ae3b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylmethylamines
• IUPAC Name: N'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide
• SMILES (Canonical): CC(=NCC1=CC=CC(=C1)CN)N
• SMILES (Isomeric): CC(=NCC1=CC=CC(=C1)CN)N
• InChI: InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
• InChI Key: RODUKNYOEVZQPR-UHFFFAOYSA-N
• Popularity: 428 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅N₃
• Molecular Weight: 177.25 g/mol
• Exact Mass: 177.126597491 g/mol
• Topological Polar Surface Area (TPSA): 64.40 Ų
• XlogP: -0.20

Synonyms

• 180001-34-7
• N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE
• n-[3-(aminomethyl)benzyl]acetamidine
• W 1400
• N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide
• M1VB8VP8OH
• N'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide
• CHEMBL107251
• CHEBI:90721
• 1400W (dihydrochloride)
• N-(3-(aminomethyl)benzyl)acetimidamide
• N-((3-(aminomethyl)phenyl)methyl)ethanimidamide
• Ethanimidamide, N-[[3-(aminomethyl)phenyl]methyl]-
• N-(3-Aminomethyl-benzyl)-acetamidine
• CHEMBL544788
• 14W
• N-[[3-(Aminomethyl)phenyl]methyl]ethanimidamide
• n-[[3-(aminomethyl)phenyl]methyl]-ethanimidamide
• N-((3-(AMINOMETHYL)PHENYL)METHYL)-ETHANIMIDAMIDE
• N-(3-(aminomethyl)benzyl)-acetamidine
• n-[3-(aminomethyl)benzyl]ethanimidamide
• ETHANIMIDAMIDE, N-((3-(AMINOMETHYL)PHENYL)METHYL)-
• Bio1_001405
• Tocris-1415
• UNII-M1VB8VP8OH
• Lopac-W-4262
• D06JDW
• D0AO5D
• D0F3MJ
• SCHEMBL4467
• Lopac0_001258
• BSPBio_001591
• KBioGR_000311
• KBioSS_000311
• 1400W2HCl
• GTPL5102
• BCBcMAP01_000134
• KBio2_000311
• KBio2_002879
• KBio2_005447
• KBio3_000621
• KBio3_000622
• Bio1_000427
• Bio1_000916
• Bio2_000311
• Bio2_000791
• DTXSID201290729
• HMS1361P13
• HMS1791P13
• HMS1989P13
• N-3-Aminomethyl-benzyl-acetamidine
• BCP24904
• N-(3-aminomethyl)benzylacetimidamide
• [N-(3-aminomethyl)benzylactamidine]
• BDBM50065805
• BDBM50226527
• N-(3-(aminomethyl)benzyl)acetimidine
• AKOS006277318
• CCG-205332
• DB02044
• N-(3-(aminomethyl)-benzyl)acetamidine
• IDI1_034061
• SMP2_000243
• NCGC00016095-01
• NCGC00016095-02
• NCGC00016095-03
• NCGC00016095-04
• NCGC00016095-05
• NCGC00016095-06
• NCGC00025154-01
• NCGC00025154-02
• NCGC00025154-03
• NCGC00025154-04
• NCGC00025154-05
• LS-191572
• FT-0708248
• W1400
• (E)-N'-{[3-(aminomethyl)phenyl]methyl}ethenimidamide
• BRD-K30237152-300-01-7
• Q27070773
• ETHANIMIDAMIDE,N-[[3-(AMINOMETHYL)PHENYL]METHYL]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL340	P08684	Cytochrome P450 3A4	10000 nM; 10000 nM	Potency; Potency	PMID: 20708825; PMID: 25682561
CHEMBL4481	P35228	Nitric oxide synthase, inducible	330 nM	IC50	PMID: 7623037
CHEMBL3568	P29475	Nitric-oxide synthase, brain	7300 nM	Ki	PMID: 23305465
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	316.2 nM; 316.2 nM	Potency; Potency	PMID: 17502413; PMID: 21970540

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.50%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.72%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	91.69%	90.24%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	89.64%	97.88%
CHEMBL3401	O75469	Pregnane X receptor	86.80%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.75%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.82%	95.56%
CHEMBL2535	P11166	Glucose transporter	82.33%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.55%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.48%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.47%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.03%	95.50%

Plants that contains it

• Crotalaria pallida
• Millettia erythrocalyx

Cross-Links

• PubChem: 1433
• NPASS: NPC469330
• ChEMBL: CHEMBL107251
• LOTUS: LTS0233925
• wikiData: Q104968393