2-(5-amino-2-chloroanilino)-3-methylbenzonitrile

C14H12ClN3 — CID 107111345

IUPAC2-(5-amino-2-chloroanilino)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Nc1cc(N)ccc1Cl
InChIInChI=1S/C14H12ClN3/c1-9-3-2-4-10(8-16)14(9)18-13-7-11(17)5-6-12(13)15/h2-7,18H,17H2,1H3
InChIKeyMKOCPKQMOLDFQB-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.85
Rot. Bonds2

About 2-(5-amino-2-chloroanilino)-3-methylbenzonitrile

2-(5-amino-2-chloroanilino)-3-methylbenzonitrile (PubChem CID 107111345) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-(5-amino-2-chloroanilino)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(5-amino-2-chloroanilino)-3-methylbenzonitrile
PubChem CID107111345
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name2-(5-amino-2-chloroanilino)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Nc1cc(N)ccc1Cl
InChIInChI=1S/C14H12ClN3/c1-9-3-2-4-10(8-16)14(9)18-13-7-11(17)5-6-12(13)15/h2-7,18H,17H2,1H3
InChIKeyMKOCPKQMOLDFQB-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-(2,5-dichloro-4-methylanilino)-3-methylbenzonitrile
CID 107107220
2-(5-chloro-2-methylanilino)-3-methylbenzonitrile
CID 107106403
3-N-(2-chloro-6-methylphenyl)-4-methylbenzene-1,3-diamine
CID 66253174
2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile
CID 107106284
2-(4-bromo-2-cyanoanilino)-3-methylbenzonitrile
CID 107107135
2-(3-chloro-4-methylanilino)-3-methylbenzonitrile
CID 107106269
2-(5-chloro-2-methoxyanilino)-3-methylbenzonitrile
CID 107106329
2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile
CID 107798558
2-(2-bromoanilino)-3-methylbenzonitrile
CID 107106356
2-(2-amino-6-methylanilino)benzonitrile
CID 113333675
2-(2,6-dimethylanilino)benzonitrile
CID 29041998
3-methyl-2-(naphthalen-1-ylamino)benzonitrile
CID 107106270

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-chloroanilino)-3-methylbenzonitrile?
The IUPAC name of 2-(5-amino-2-chloroanilino)-3-methylbenzonitrile (CID 107111345) is 2-(5-amino-2-chloroanilino)-3-methylbenzonitrile.
What is the SMILES notation for 2-(5-amino-2-chloroanilino)-3-methylbenzonitrile?
The canonical SMILES for 2-(5-amino-2-chloroanilino)-3-methylbenzonitrile is Cc1cccc(C#N)c1Nc1cc(N)ccc1Cl.
What is the InChIKey of 2-(5-amino-2-chloroanilino)-3-methylbenzonitrile?
The InChIKey is MKOCPKQMOLDFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c1-9-3-2-4-10(8-16)14(9)18-13-7-11(17)5-6-12(13)15/h2-7,18H,17H2,1H3.
What are the key properties of 2-(5-amino-2-chloroanilino)-3-methylbenzonitrile?
2-(5-amino-2-chloroanilino)-3-methylbenzonitrile 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-(5-amino-2-chloroanilino)-3-methylbenzonitrile is sourced from PubChem (CID 107111345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).