4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile

C16H24N4 — CID 81043474

IUPAC4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(NCCN2CCCCCC2)c(C#N)c(C)n1
InChIInChI=1S/C16H24N4/c1-13-11-16(15(12-17)14(2)19-13)18-7-10-20-8-5-3-4-6-9-20/h11H,3-10H2,1-2H3,(H,18,19)
InChIKeyHUQPMSKFCMPNRZ-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.86
Rot. Bonds4

About 4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile

4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile (PubChem CID 81043474) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile
PubChem CID81043474
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(NCCN2CCCCCC2)c(C#N)c(C)n1
InChIInChI=1S/C16H24N4/c1-13-11-16(15(12-17)14(2)19-13)18-7-10-20-8-5-3-4-6-9-20/h11H,3-10H2,1-2H3,(H,18,19)
InChIKeyHUQPMSKFCMPNRZ-UHFFFAOYSA-N
XLogP2.86
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile (CID 81043474) is 4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile is Cc1cc(NCCN2CCCCCC2)c(C#N)c(C)n1.
What is the InChIKey of 4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile?
The InChIKey is HUQPMSKFCMPNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-13-11-16(15(12-17)14(2)19-13)18-7-10-20-8-5-3-4-6-9-20/h11H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile?
4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile has a molecular weight of 272.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 81043474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).