2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile

C16H26N2 — CID 103277735

IUPAC2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile
SMILESCC1=CC(C)CC(C(C#N)N2CCCCCC2)C1
InChIInChI=1S/C16H26N2/c1-13-9-14(2)11-15(10-13)16(12-17)18-7-5-3-4-6-8-18/h9,13,15-16H,3-8,10-11H2,1-2H3
InChIKeyXUWSXSDSXOCEML-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.75
Rot. Bonds2

About 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile

2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile (PubChem CID 103277735) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile
PubChem CID103277735
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile
SMILESCC1=CC(C)CC(C(C#N)N2CCCCCC2)C1
InChIInChI=1S/C16H26N2/c1-13-9-14(2)11-15(10-13)16(12-17)18-7-5-3-4-6-8-18/h9,13,15-16H,3-8,10-11H2,1-2H3
InChIKeyXUWSXSDSXOCEML-UHFFFAOYSA-N
XLogP3.75
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile?
The IUPAC name of 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile (CID 103277735) is 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile.
What is the SMILES notation for 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile?
The canonical SMILES for 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile is CC1=CC(C)CC(C(C#N)N2CCCCCC2)C1.
What is the InChIKey of 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile?
The InChIKey is XUWSXSDSXOCEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-13-9-14(2)11-15(10-13)16(12-17)18-7-5-3-4-6-8-18/h9,13,15-16H,3-8,10-11H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile?
2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile has a molecular weight of 246.40 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile is sourced from PubChem (CID 103277735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).