3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile

C14H23N3 — CID 99697181

IUPAC3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile
SMILESC[C@H]1CCCC[C@@H]1CN(CCC#N)CCC#N
InChIInChI=1S/C14H23N3/c1-13-6-2-3-7-14(13)12-17(10-4-8-15)11-5-9-16/h13-14H,2-7,10-12H2,1H3/t13-,14+/m0/s1
InChIKeyUAFRMBRGAJEWPZ-UONOGXRCSA-N
MW233.36 g/mol
LogP2.94
Rot. Bonds6

About 3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile

3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile (PubChem CID 99697181) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile
PubChem CID99697181
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile
SMILESC[C@H]1CCCC[C@@H]1CN(CCC#N)CCC#N
InChIInChI=1S/C14H23N3/c1-13-6-2-3-7-14(13)12-17(10-4-8-15)11-5-9-16/h13-14H,2-7,10-12H2,1H3/t13-,14+/m0/s1
InChIKeyUAFRMBRGAJEWPZ-UONOGXRCSA-N
XLogP2.94
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile 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-[(2-methylcyclopentyl)methylamino]propanenitrile
CID 107418190
N,N-dimethyl-1-[(1S,2R)-2-methylcyclopentyl]methanamine
CID 167145219
4-[methyl-(2-methylcyclohexyl)amino]butanenitrile
CID 60967457
ethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane
CID 143479638
cis-(1S,2S)-1-(bromomethyl)-2-methylcyclohexane
CID 124509523
2-[cyclopropyl-[(2-methylcyclohexyl)methyl]amino]ethanol
CID 104517048
3-[2-cyclopentylethyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile
CID 96509650
cis-(1S,2S)-1-ethyl-2-methylcyclohexane
CID 23620237
3-[ethyl-(4-methylcyclohexyl)amino]propanenitrile
CID 62048384
3-[methyl(oxan-2-ylmethyl)amino]propanenitrile
CID 43403608
4-[methyl-[(2-methylcyclohexyl)methyl]amino]butan-2-ol
CID 104523833
3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile
CID 63286499

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile (CID 99697181) is 3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile is C[C@H]1CCCC[C@@H]1CN(CCC#N)CCC#N.
What is the InChIKey of 3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile?
The InChIKey is UAFRMBRGAJEWPZ-UONOGXRCSA-N. The full InChI is InChI=1S/C14H23N3/c1-13-6-2-3-7-14(13)12-17(10-4-8-15)11-5-9-16/h13-14H,2-7,10-12H2,1H3/t13-,14+/m0/s1.
What are the key properties of 3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile?
3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile has a molecular weight of 233.36 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-[[(1S,2S)-2-methylcyclohexyl]methyl]amino]propanenitrile is sourced from PubChem (CID 99697181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).