1-(azepan-1-yl)-3,5-dimethylcyclohexane-1-carbonitrile

C15H26N2 — CID 64736350

IUPAC1-(azepan-1-yl)-3,5-dimethylcyclohexane-1-carbonitrile
SMILESCC1CC(C)CC(C#N)(N2CCCCCC2)C1
InChIInChI=1S/C15H26N2/c1-13-9-14(2)11-15(10-13,12-16)17-7-5-3-4-6-8-17/h13-14H,3-11H2,1-2H3
InChIKeyUBMBZFQKCOEOSD-UHFFFAOYSA-N
MW234.39 g/mol
LogP3.58
Rot. Bonds1

About 1-(azepan-1-yl)-3,5-dimethylcyclohexane-1-carbonitrile

1-(azepan-1-yl)-3,5-dimethylcyclohexane-1-carbonitrile (PubChem CID 64736350) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3,5-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(azepan-1-yl)-3,5-dimethylcyclohexane-1-carbonitrile
PubChem CID64736350
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name1-(azepan-1-yl)-3,5-dimethylcyclohexane-1-carbonitrile
SMILESCC1CC(C)CC(C#N)(N2CCCCCC2)C1
InChIInChI=1S/C15H26N2/c1-13-9-14(2)11-15(10-13,12-16)17-7-5-3-4-6-8-17/h13-14H,3-11H2,1-2H3
InChIKeyUBMBZFQKCOEOSD-UHFFFAOYSA-N
XLogP3.58
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3,5-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(azepan-1-yl)-3,5-dimethylcyclohexane-1-carbonitrile (CID 64736350) is 1-(azepan-1-yl)-3,5-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(azepan-1-yl)-3,5-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(azepan-1-yl)-3,5-dimethylcyclohexane-1-carbonitrile is CC1CC(C)CC(C#N)(N2CCCCCC2)C1.
What is the InChIKey of 1-(azepan-1-yl)-3,5-dimethylcyclohexane-1-carbonitrile?
The InChIKey is UBMBZFQKCOEOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2/c1-13-9-14(2)11-15(10-13,12-16)17-7-5-3-4-6-8-17/h13-14H,3-11H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3,5-dimethylcyclohexane-1-carbonitrile?
1-(azepan-1-yl)-3,5-dimethylcyclohexane-1-carbonitrile has a molecular weight of 234.39 g/mol, XLogP of 3.58, 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)-3,5-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64736350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).