2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile

C16H22N2O2 — CID 650815

IUPAC2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCCCCC2)cc1OC
InChIInChI=1S/C16H22N2O2/c1-19-15-8-7-13(11-16(15)20-2)14(12-17)18-9-5-3-4-6-10-18/h7-8,11,14H,3-6,9-10H2,1-2H3
InChIKeyMZRSFPTVRWTHLA-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.14
Rot. Bonds4

About 2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile

2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile (PubChem CID 650815) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile
PubChem CID650815
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCCCCC2)cc1OC
InChIInChI=1S/C16H22N2O2/c1-19-15-8-7-13(11-16(15)20-2)14(12-17)18-9-5-3-4-6-10-18/h7-8,11,14H,3-6,9-10H2,1-2H3
InChIKeyMZRSFPTVRWTHLA-UHFFFAOYSA-N
XLogP3.14
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile (CID 650815) is 2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile is COc1ccc(C(C#N)N2CCCCCC2)cc1OC.
What is the InChIKey of 2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile?
The InChIKey is MZRSFPTVRWTHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-19-15-8-7-13(11-16(15)20-2)14(12-17)18-9-5-3-4-6-10-18/h7-8,11,14H,3-6,9-10H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile?
2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile has a molecular weight of 274.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 650815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).