2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile

C16H23N3O — CID 81303360

IUPAC2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCCN2CCCCCC2)c1
InChIInChI=1S/C16H23N3O/c1-20-15-7-6-14(13-17)16(12-15)18-8-11-19-9-4-2-3-5-10-19/h6-7,12,18H,2-5,8-11H2,1H3
InChIKeyNNDWTMMLMKVUGR-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.85
Rot. Bonds5

About 2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile

2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile (PubChem CID 81303360) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile
PubChem CID81303360
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCCN2CCCCCC2)c1
InChIInChI=1S/C16H23N3O/c1-20-15-7-6-14(13-17)16(12-15)18-8-11-19-9-4-2-3-5-10-19/h6-7,12,18H,2-5,8-11H2,1H3
InChIKeyNNDWTMMLMKVUGR-UHFFFAOYSA-N
XLogP2.85
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile
CID 81299428
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
4-methoxy-2-(5-methoxypentylamino)benzonitrile
CID 114130567
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
2,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093801
4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 81306441
4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 81306204
N-[2-(azepan-1-yl)ethyl]-3-methoxyaniline
CID 54807048
2-[[2-(dimethylamino)-2-methylpropyl]amino]-4-methoxybenzonitrile
CID 81300198
4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 81299070
4-methoxy-2-(prop-2-enylamino)benzonitrile
CID 81299028

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile?
The IUPAC name of 2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile (CID 81303360) is 2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile is COc1ccc(C#N)c(NCCN2CCCCCC2)c1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile?
The InChIKey is NNDWTMMLMKVUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-20-15-7-6-14(13-17)16(12-15)18-8-11-19-9-4-2-3-5-10-19/h6-7,12,18H,2-5,8-11H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile?
2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.85, 5 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-methoxybenzonitrile is sourced from PubChem (CID 81303360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).