2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile

C16H15ClN2O — CID 107106284

IUPAC2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile
SMILESCOc1cc(Cl)c(C)cc1Nc1c(C)cccc1C#N
InChIInChI=1S/C16H15ClN2O/c1-10-5-4-6-12(9-18)16(10)19-14-7-11(2)13(17)8-15(14)20-3/h4-8,19H,1-3H3
InChIKeyYCCJAJHGJRXZSQ-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.58
Rot. Bonds3

About 2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile

2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile (PubChem CID 107106284) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile
PubChem CID107106284
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile
SMILESCOc1cc(Cl)c(C)cc1Nc1c(C)cccc1C#N
InChIInChI=1S/C16H15ClN2O/c1-10-5-4-6-12(9-18)16(10)19-14-7-11(2)13(17)8-15(14)20-3/h4-8,19H,1-3H3
InChIKeyYCCJAJHGJRXZSQ-UHFFFAOYSA-N
XLogP4.58
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-2-methoxyanilino)-3-methylbenzonitrile
CID 107106329
2-(4-chloro-2-methoxy-5-methylanilino)benzonitrile
CID 28550578
2-(2,5-dichloro-4-methylanilino)-3-methylbenzonitrile
CID 107107220
2-(3-chloro-4-methylanilino)-3-methylbenzonitrile
CID 107106269
2-(5-chloro-2-methylanilino)-3-methylbenzonitrile
CID 107106403
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)oxamide
CID 108501670
2-(5-amino-2-chloroanilino)-3-methylbenzonitrile
CID 107111345
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide
CID 108956910
2-(2-fluoro-5-methoxyanilino)-3-methylbenzonitrile
CID 107107062
2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile
CID 107466457
2-(2,4-dimethoxyanilino)-3-methoxybenzonitrile
CID 155289999
2-(2-cyano-4-methylanilino)-3-methoxybenzonitrile
CID 107927968

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile?
The IUPAC name of 2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile (CID 107106284) is 2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile.
What is the SMILES notation for 2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile?
The canonical SMILES for 2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile is COc1cc(Cl)c(C)cc1Nc1c(C)cccc1C#N.
What is the InChIKey of 2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile?
The InChIKey is YCCJAJHGJRXZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-10-5-4-6-12(9-18)16(10)19-14-7-11(2)13(17)8-15(14)20-3/h4-8,19H,1-3H3.
What are the key properties of 2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile?
2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile has a molecular weight of 286.76 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile is sourced from PubChem (CID 107106284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).