2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile

C14H19N3 — CID 104823105

IUPAC2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile
SMILESCc1ccc(C(C#N)N2CCCCCC2)cn1
InChIInChI=1S/C14H19N3/c1-12-6-7-13(11-16-12)14(10-15)17-8-4-2-3-5-9-17/h6-7,11,14H,2-5,8-9H2,1H3
InChIKeyZCFCGNMKHFFBRX-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.83
Rot. Bonds2

About 2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile

2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile (PubChem CID 104823105) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile
PubChem CID104823105
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile
SMILESCc1ccc(C(C#N)N2CCCCCC2)cn1
InChIInChI=1S/C14H19N3/c1-12-6-7-13(11-16-12)14(10-15)17-8-4-2-3-5-9-17/h6-7,11,14H,2-5,8-9H2,1H3
InChIKeyZCFCGNMKHFFBRX-UHFFFAOYSA-N
XLogP2.83
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 113457123
2-(azocan-1-yl)-2-(6-methyl-3-pyridinyl)ethanamine
CID 113457077
2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 63648803
2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride
CID 91664109
2-(4-hydroxy-3,5-dimethylphenyl)-2-piperidin-1-ylacetonitrile
CID 43802879
3-(6-methyl-3-pyridinyl)-3-piperidin-1-ylpropanoic acid
CID 104823824
2-(azepan-1-yl)-2-(1-ethylpyrazol-4-yl)acetonitrile
CID 103570244
2-(1-ethylpyrazol-4-yl)-2-piperidin-1-ylacetonitrile
CID 103570242
2-(6-chloro-3-pyridinyl)-2-morpholin-4-ylacetonitrile
CID 90219831
2-(4-phenylphenyl)-2-pyrrolidin-1-ylacetonitrile
CID 43802794
methyl 4-[cyano(piperidin-1-yl)methyl]benzoate
CID 43802919
2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile
CID 79583925

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile (CID 104823105) is 2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile is Cc1ccc(C(C#N)N2CCCCCC2)cn1.
What is the InChIKey of 2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile?
The InChIKey is ZCFCGNMKHFFBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-12-6-7-13(11-16-12)14(10-15)17-8-4-2-3-5-9-17/h6-7,11,14H,2-5,8-9H2,1H3.
What are the key properties of 2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile?
2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 104823105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).