4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile

C16H20Cl2N2 — CID 19909380

IUPAC4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile
SMILESN#CC(CCN1CCCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2N2/c17-15-6-5-13(11-16(15)18)14(12-19)7-10-20-8-3-1-2-4-9-20/h5-6,11,14H,1-4,7-10H2
InChIKeyFDBRAWBRRXMTNH-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.87
Rot. Bonds4

About 4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile

4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile (PubChem CID 19909380) has the molecular formula C16H20Cl2N2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile
PubChem CID19909380
Molecular FormulaC16H20Cl2N2
Molecular Weight311.26 g/mol
Exact Mass310.10
IUPAC Name4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile
SMILESN#CC(CCN1CCCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2N2/c17-15-6-5-13(11-16(15)18)14(12-19)7-10-20-8-3-1-2-4-9-20/h5-6,11,14H,1-4,7-10H2
InChIKeyFDBRAWBRRXMTNH-UHFFFAOYSA-N
XLogP4.87
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dichlorophenyl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 60694801
2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile
CID 82089128
2-(3,4-dichlorophenyl)-4-phenylbutanenitrile
CID 82137373
3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol
CID 82074595
(2R)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082276
(2S)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082279
2-(azetidin-1-yl)-1-(3,4-dichlorophenyl)ethanamine
CID 142799873
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol
CID 3774419
1-[2-(3,4-dichlorophenyl)ethyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 558444
2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile
CID 141005164
2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539707
2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile
CID 82138960

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile?
The IUPAC name of 4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile (CID 19909380) is 4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile.
What is the SMILES notation for 4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile?
The canonical SMILES for 4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile is N#CC(CCN1CCCCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile?
The InChIKey is FDBRAWBRRXMTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2/c17-15-6-5-13(11-16(15)18)14(12-19)7-10-20-8-3-1-2-4-9-20/h5-6,11,14H,1-4,7-10H2.
What are the key properties of 4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile?
4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile has a molecular weight of 311.26 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile is sourced from PubChem (CID 19909380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).