1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile

C14H24N2 — CID 61058065

IUPAC1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(N2CCCCCC2)C1
InChIInChI=1S/C14H24N2/c1-13-7-6-8-14(11-13,12-15)16-9-4-2-3-5-10-16/h13H,2-11H2,1H3
InChIKeyQBRGRRZRZFSTBD-UHFFFAOYSA-N
MW220.36 g/mol
LogP3.33
Rot. Bonds1

About 1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile

1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile (PubChem CID 61058065) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile
PubChem CID61058065
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(N2CCCCCC2)C1
InChIInChI=1S/C14H24N2/c1-13-7-6-8-14(11-13,12-15)16-9-4-2-3-5-10-16/h13H,2-11H2,1H3
InChIKeyQBRGRRZRZFSTBD-UHFFFAOYSA-N
XLogP3.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile (CID 61058065) is 1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile is CC1CCCC(C#N)(N2CCCCCC2)C1.
What is the InChIKey of 1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile?
The InChIKey is QBRGRRZRZFSTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2/c1-13-7-6-8-14(11-13,12-15)16-9-4-2-3-5-10-16/h13H,2-11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile?
1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile has a molecular weight of 220.36 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 61058065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).