2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile

C17H17ClN2 — CID 43348060

IUPAC2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
SMILESCc1cc(C)c(CNc2ccc(C#N)c(Cl)c2)c(C)c1
InChIInChI=1S/C17H17ClN2/c1-11-6-12(2)16(13(3)7-11)10-20-15-5-4-14(9-19)17(18)8-15/h4-8,20H,10H2,1-3H3
InChIKeyLHGFPGBFQMQQLI-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.75
Rot. Bonds3

About 2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile

2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile (PubChem CID 43348060) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
PubChem CID43348060
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
SMILESCc1cc(C)c(CNc2ccc(C#N)c(Cl)c2)c(C)c1
InChIInChI=1S/C17H17ClN2/c1-11-6-12(2)16(13(3)7-11)10-20-15-5-4-14(9-19)17(18)8-15/h4-8,20H,10H2,1-3H3
InChIKeyLHGFPGBFQMQQLI-UHFFFAOYSA-N
XLogP4.75
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[(2,6-dimethylphenyl)methylamino]benzonitrile
CID 78997573
2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229
2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile
CID 113341163
2-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile
CID 114015314
2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile
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2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
CID 114200100
2-chloro-4-(2,4-dimethylanilino)benzonitrile
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2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931
2-chloro-5-[(2,4-dimethylphenyl)methylamino]benzonitrile
CID 43686808
2-chloro-4-[(5-methyl-1H-imidazol-4-yl)methylamino]benzonitrile
CID 55114875
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
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2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile
CID 82865972

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile (CID 43348060) is 2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile is Cc1cc(C)c(CNc2ccc(C#N)c(Cl)c2)c(C)c1.
What is the InChIKey of 2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile?
The InChIKey is LHGFPGBFQMQQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-11-6-12(2)16(13(3)7-11)10-20-15-5-4-14(9-19)17(18)8-15/h4-8,20H,10H2,1-3H3.
What are the key properties of 2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile?
2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile has a molecular weight of 284.79 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43348060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).