2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile

C14H16ClN3 — CID 65254563

IUPAC2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
SMILESCC(C)(C#N)CCCNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H16ClN3/c1-14(2,10-17)6-3-7-18-12-5-4-11(9-16)13(15)8-12/h4-5,8,18H,3,6-7H2,1-2H3
InChIKeyWXOSLJKUMUGWRH-UHFFFAOYSA-N
MW261.76 g/mol
LogP3.95
Rot. Bonds5

About 2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile

2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile (PubChem CID 65254563) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
PubChem CID65254563
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
SMILESCC(C)(C#N)CCCNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H16ClN3/c1-14(2,10-17)6-3-7-18-12-5-4-11(9-16)13(15)8-12/h4-5,8,18H,3,6-7H2,1-2H3
InChIKeyWXOSLJKUMUGWRH-UHFFFAOYSA-N
XLogP3.95
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040119
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
CID 115637379
2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112690472
6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 107573877
2-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 62945557
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile
CID 115628484
2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide
CID 75378798
6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106708998
5-(3-fluoroanilino)-2,2-dimethylpentanenitrile
CID 65256904

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile (CID 65254563) is 2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile is CC(C)(C#N)CCCNc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile?
The InChIKey is WXOSLJKUMUGWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c1-14(2,10-17)6-3-7-18-12-5-4-11(9-16)13(15)8-12/h4-5,8,18H,3,6-7H2,1-2H3.
What are the key properties of 2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile?
2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile has a molecular weight of 261.76 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile is sourced from PubChem (CID 65254563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).