3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile

C15H18ClN3 — CID 107807876

IUPAC3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile
SMILESCC(C)(C#N)CCCCNc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H18ClN3/c1-15(2,11-18)7-3-4-8-19-14-6-5-12(10-17)9-13(14)16/h5-6,9,19H,3-4,7-8H2,1-2H3
InChIKeyJKEWLFDESFDVGF-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.34
Rot. Bonds6

About 3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile

3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile (PubChem CID 107807876) has the molecular formula C15H18ClN3 and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile
PubChem CID107807876
Molecular FormulaC15H18ClN3
Molecular Weight275.78 g/mol
Exact Mass275.12
IUPAC Name3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile
SMILESCC(C)(C#N)CCCCNc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H18ClN3/c1-15(2,11-18)7-3-4-8-19-14-6-5-12(10-17)9-13(14)16/h5-6,9,19H,3-4,7-8H2,1-2H3
InChIKeyJKEWLFDESFDVGF-UHFFFAOYSA-N
XLogP4.34
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.34
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

3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813
3-chloro-4-(pent-4-ynylamino)benzonitrile
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3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 55181973
2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile
CID 106709051
3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile
CID 63511053
6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 107573877
6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 106709544
3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 113430538
3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile
CID 63093953
4-(2-aminopropylamino)-3-chlorobenzonitrile
CID 63732969
3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile
CID 63510817
6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile
CID 106709354

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile (CID 107807876) is 3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile is CC(C)(C#N)CCCCNc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile?
The InChIKey is JKEWLFDESFDVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3/c1-15(2,11-18)7-3-4-8-19-14-6-5-12(10-17)9-13(14)16/h5-6,9,19H,3-4,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile?
3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile has a molecular weight of 275.78 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile is sourced from PubChem (CID 107807876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).