2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile

C16H20Cl2N2 — CID 57236753

IUPAC2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile
SMILESCCCCCC/N=C/CC(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2N2/c1-2-3-4-5-9-20-10-8-14(12-19)13-6-7-15(17)16(18)11-13/h6-7,10-11,14H,2-5,8-9H2,1H3/b20-10+
InChIKeyBXNLEOFDJYZSDF-KEBDBYFISA-N
MW311.26 g/mol
LogP5.64
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile

2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile (PubChem CID 57236753) has the molecular formula C16H20Cl2N2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile
PubChem CID57236753
Molecular FormulaC16H20Cl2N2
Molecular Weight311.26 g/mol
Exact Mass310.10
IUPAC Name2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile
SMILESCCCCCC/N=C/CC(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2N2/c1-2-3-4-5-9-20-10-8-14(12-19)13-6-7-15(17)16(18)11-13/h6-7,10-11,14H,2-5,8-9H2,1H3/b20-10+
InChIKeyBXNLEOFDJYZSDF-KEBDBYFISA-N
XLogP5.64
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorophenyl)-3-oxoundecanenitrile
CID 65427682
2-[butyl(methyl)amino]-2-(3,4-dichlorophenyl)acetonitrile
CID 84757704
(2R)-2-(4-chlorophenyl)decanenitrile
CID 125465892
2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile
CID 82089128
ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate
CID 131847806
2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile
CID 141005164
2-(3,4-dichlorophenyl)-4-phenylbutanenitrile
CID 82137373
(2R)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082276
(2S)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082279
1,2-dichloro-4-heptan-3-ylbenzene
CID 175611327
1,2-dichloro-4-(2-chlorononyl)benzene
CID 55223341
3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile
CID 62647103

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile (CID 57236753) is 2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile is CCCCCC/N=C/CC(C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile?
The InChIKey is BXNLEOFDJYZSDF-KEBDBYFISA-N. The full InChI is InChI=1S/C16H20Cl2N2/c1-2-3-4-5-9-20-10-8-14(12-19)13-6-7-15(17)16(18)11-13/h6-7,10-11,14H,2-5,8-9H2,1H3/b20-10+.
What are the key properties of 2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile?
2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile has a molecular weight of 311.26 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile is sourced from PubChem (CID 57236753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).