4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile

C16H23N3 — CID 60957478

IUPAC4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
SMILESCC(CNCc1ccc(C#N)cc1)CN1CCCC1
InChIInChI=1S/C16H23N3/c1-14(13-19-8-2-3-9-19)11-18-12-16-6-4-15(10-17)5-7-16/h4-7,14,18H,2-3,8-9,11-13H2,1H3
InChIKeyMUCLYFGZGRTTLQ-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.38
Rot. Bonds6

About 4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile

4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile (PubChem CID 60957478) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
PubChem CID60957478
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
SMILESCC(CNCc1ccc(C#N)cc1)CN1CCCC1
InChIInChI=1S/C16H23N3/c1-14(13-19-8-2-3-9-19)11-18-12-16-6-4-15(10-17)5-7-16/h4-7,14,18H,2-3,8-9,11-13H2,1H3
InChIKeyMUCLYFGZGRTTLQ-UHFFFAOYSA-N
XLogP2.38
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)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

3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile
CID 119122330
4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzene-1,2-diol
CID 60957707
5-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carbonitrile
CID 115652335
4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile
CID 94193768
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 115767635
4-[(2-piperidin-1-ylethylamino)methyl]benzonitrile
CID 60697219
2-methyl-N-(pyrimidin-5-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 62993045
2-methyl-N-[(3-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54893417
4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile
CID 94193713
2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 106700025
1,5-dimethyl-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile
CID 115584550
N-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-piperidin-1-ylpropan-1-amine
CID 60961619

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile (CID 60957478) is 4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile is CC(CNCc1ccc(C#N)cc1)CN1CCCC1.
What is the InChIKey of 4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile?
The InChIKey is MUCLYFGZGRTTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-14(13-19-8-2-3-9-19)11-18-12-16-6-4-15(10-17)5-7-16/h4-7,14,18H,2-3,8-9,11-13H2,1H3.
What are the key properties of 4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile?
4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 60957478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).