3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile

C16H20N4 — CID 119122446

IUPAC3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile
SMILESCc1nccn1CC(C)CNCc1cccc(C#N)c1
InChIInChI=1S/C16H20N4/c1-13(12-20-7-6-19-14(20)2)10-18-11-16-5-3-4-15(8-16)9-17/h3-8,13,18H,10-12H2,1-2H3
InChIKeyPNONPNSZHSJJJR-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.49
Rot. Bonds6

About 3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile

3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile (PubChem CID 119122446) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile
PubChem CID119122446
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile
SMILESCc1nccn1CC(C)CNCc1cccc(C#N)c1
InChIInChI=1S/C16H20N4/c1-13(12-20-7-6-19-14(20)2)10-18-11-16-5-3-4-15(8-16)9-17/h3-8,13,18H,10-12H2,1-2H3
InChIKeyPNONPNSZHSJJJR-UHFFFAOYSA-N
XLogP2.49
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-(2-methylimidazol-1-yl)-N-(pyridin-4-ylmethyl)propan-1-amine
CID 119122493
N-[(4-fluorophenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
CID 119122506
3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile
CID 119122330
N-[(3,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
CID 119122572
N-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
CID 119122490
2-methyl-3-(2-methylimidazol-1-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 119122355
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
CID 119122482
3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile
CID 43289188
2-methyl-3-(2-methylimidazol-1-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]propan-1-amine
CID 119122577
2-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine
CID 119122360
3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 43435005
[3-[[1-(2-methylimidazol-1-yl)propan-2-ylamino]methyl]phenyl]methanol
CID 131891967

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile (CID 119122446) is 3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile is Cc1nccn1CC(C)CNCc1cccc(C#N)c1.
What is the InChIKey of 3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile?
The InChIKey is PNONPNSZHSJJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-13(12-20-7-6-19-14(20)2)10-18-11-16-5-3-4-15(8-16)9-17/h3-8,13,18H,10-12H2,1-2H3.
What are the key properties of 3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile?
3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile has a molecular weight of 268.36 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile is sourced from PubChem (CID 119122446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).