2-(4-amino-2-methylanilino)-4-chlorobenzonitrile

C14H12ClN3 — CID 64914595

IUPAC2-(4-amino-2-methylanilino)-4-chlorobenzonitrile
SMILESCc1cc(N)ccc1Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H12ClN3/c1-9-6-12(17)4-5-13(9)18-14-7-11(15)3-2-10(14)8-16/h2-7,18H,17H2,1H3
InChIKeyJLAKKCUHZOHVRM-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.85
Rot. Bonds2

About 2-(4-amino-2-methylanilino)-4-chlorobenzonitrile

2-(4-amino-2-methylanilino)-4-chlorobenzonitrile (PubChem CID 64914595) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-(4-amino-2-methylanilino)-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-(4-amino-2-methylanilino)-4-chlorobenzonitrile
PubChem CID64914595
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name2-(4-amino-2-methylanilino)-4-chlorobenzonitrile
SMILESCc1cc(N)ccc1Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H12ClN3/c1-9-6-12(17)4-5-13(9)18-14-7-11(15)3-2-10(14)8-16/h2-7,18H,17H2,1H3
InChIKeyJLAKKCUHZOHVRM-UHFFFAOYSA-N
XLogP3.85
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-fluoroanilino)-4-chlorobenzonitrile
CID 64914398
2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile
CID 64914992
4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile
CID 104727196
4-chloro-2-(4-chloro-2-cyanoanilino)benzonitrile
CID 64916790
1-N-(4-chloro-2-iodophenyl)-2-methylbenzene-1,4-diamine
CID 107634251
2-(4-amino-2-methylanilino)-5-fluorobenzonitrile
CID 82014840
4-chloro-2-(2,5-dichloroanilino)benzonitrile
CID 55194781
3-amino-4-(4-chloro-2-methylanilino)benzonitrile
CID 82483242
2-(2-bromo-5-methylanilino)-4-chlorobenzonitrile
CID 82756889
2-(2-amino-5-bromoanilino)-4-chlorobenzonitrile
CID 65342420
1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine
CID 54794972
2-(5-chloro-2-methylanilino)-5-methylbenzonitrile
CID 114016776

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-methylanilino)-4-chlorobenzonitrile?
The IUPAC name of 2-(4-amino-2-methylanilino)-4-chlorobenzonitrile (CID 64914595) is 2-(4-amino-2-methylanilino)-4-chlorobenzonitrile.
What is the SMILES notation for 2-(4-amino-2-methylanilino)-4-chlorobenzonitrile?
The canonical SMILES for 2-(4-amino-2-methylanilino)-4-chlorobenzonitrile is Cc1cc(N)ccc1Nc1cc(Cl)ccc1C#N.
What is the InChIKey of 2-(4-amino-2-methylanilino)-4-chlorobenzonitrile?
The InChIKey is JLAKKCUHZOHVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c1-9-6-12(17)4-5-13(9)18-14-7-11(15)3-2-10(14)8-16/h2-7,18H,17H2,1H3.
What are the key properties of 2-(4-amino-2-methylanilino)-4-chlorobenzonitrile?
2-(4-amino-2-methylanilino)-4-chlorobenzonitrile has a molecular weight of 257.72 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-methylanilino)-4-chlorobenzonitrile is sourced from PubChem (CID 64914595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).