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

C16H24N4 — CID 61240776

IUPAC2-[2-(azepan-1-yl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(NCCN2CCCCCC2)n1
InChIInChI=1S/C16H24N4/c1-13-11-14(2)19-16(15(13)12-17)18-7-10-20-8-5-3-4-6-9-20/h11H,3-10H2,1-2H3,(H,18,19)
InChIKeyBBFXNWLKOAJQGT-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.86
Rot. Bonds4

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

2-[2-(azepan-1-yl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 61240776) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID61240776
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name2-[2-(azepan-1-yl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(NCCN2CCCCCC2)n1
InChIInChI=1S/C16H24N4/c1-13-11-14(2)19-16(15(13)12-17)18-7-10-20-8-5-3-4-6-9-20/h11H,3-10H2,1-2H3,(H,18,19)
InChIKeyBBFXNWLKOAJQGT-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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Related Compounds

4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile
CID 81043474
4,6-dimethyl-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]pyridine-3-carbonitrile
CID 62992143
4,6-dimethyl-2-(3,3,3-trifluoropropylamino)pyridine-3-carbonitrile
CID 63226839
(3-cyano-4,6-dimethyl-2-pyridinyl)cyanamide
CID 11008385
2-(cyclopentylmethylamino)-4,6-dimethylpyridine-3-carbonitrile
CID 43428254
6-methyl-2-N-(2-piperidin-1-ylethyl)pyridine-2,3-diamine
CID 81132438
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 63899165
2-[(1-aminocyclobutyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 103354121
4,6-dimethyl-2-(2-phenylethylamino)pyridine-3-carbonitrile
CID 32677882
4,6-dimethyl-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]pyridine-3-carbonitrile
CID 61012193
4,6-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)amino]pyridine-3-carbonitrile
CID 102906163
2-[(2,6-dimethylpiperidin-1-yl)amino]-4,6-dimethylpyridine-3-carbonitrile
CID 83017107

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(azepan-1-yl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile (CID 61240776) is 2-[2-(azepan-1-yl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(azepan-1-yl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(NCCN2CCCCCC2)n1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is BBFXNWLKOAJQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-13-11-14(2)19-16(15(13)12-17)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 2-[2-(azepan-1-yl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile?
2-[2-(azepan-1-yl)ethylamino]-4,6-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 2-[2-(azepan-1-yl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 61240776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).