3-(4-amino-5-chloro-2-methylanilino)benzonitrile

C14H12ClN3 — CID 113334167

IUPAC3-(4-amino-5-chloro-2-methylanilino)benzonitrile
SMILESCc1cc(N)c(Cl)cc1Nc1cccc(C#N)c1
InChIInChI=1S/C14H12ClN3/c1-9-5-13(17)12(15)7-14(9)18-11-4-2-3-10(6-11)8-16/h2-7,18H,17H2,1H3
InChIKeyZJLHFQBUGZSJRM-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.85
Rot. Bonds2

About 3-(4-amino-5-chloro-2-methylanilino)benzonitrile

3-(4-amino-5-chloro-2-methylanilino)benzonitrile (PubChem CID 113334167) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-(4-amino-5-chloro-2-methylanilino)benzonitrile.

Molecular Properties

Compound Name3-(4-amino-5-chloro-2-methylanilino)benzonitrile
PubChem CID113334167
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name3-(4-amino-5-chloro-2-methylanilino)benzonitrile
SMILESCc1cc(N)c(Cl)cc1Nc1cccc(C#N)c1
InChIInChI=1S/C14H12ClN3/c1-9-5-13(17)12(15)7-14(9)18-11-4-2-3-10(6-11)8-16/h2-7,18H,17H2,1H3
InChIKeyZJLHFQBUGZSJRM-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

3-(2-bromo-5-chloro-4-methylanilino)benzonitrile
CID 102817277
3-(4-amino-2-bromo-5-methylanilino)benzonitrile
CID 114048145
2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile
CID 115554858
4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine
CID 114261885
3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
3-(2-amino-5-fluoroanilino)benzonitrile
CID 55067681
3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
CID 113334441
4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine
CID 115554865
3-(5-chloro-2-fluoroanilino)benzonitrile
CID 102815357
3-methyl-4-(3-methylanilino)benzonitrile
CID 54934182
5-chloro-2-(3-cyanoanilino)benzonitrile
CID 55078376
3-(3-amino-5-methylanilino)benzonitrile
CID 112647049

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-5-chloro-2-methylanilino)benzonitrile?
The IUPAC name of 3-(4-amino-5-chloro-2-methylanilino)benzonitrile (CID 113334167) is 3-(4-amino-5-chloro-2-methylanilino)benzonitrile.
What is the SMILES notation for 3-(4-amino-5-chloro-2-methylanilino)benzonitrile?
The canonical SMILES for 3-(4-amino-5-chloro-2-methylanilino)benzonitrile is Cc1cc(N)c(Cl)cc1Nc1cccc(C#N)c1.
What is the InChIKey of 3-(4-amino-5-chloro-2-methylanilino)benzonitrile?
The InChIKey is ZJLHFQBUGZSJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c1-9-5-13(17)12(15)7-14(9)18-11-4-2-3-10(6-11)8-16/h2-7,18H,17H2,1H3.
What are the key properties of 3-(4-amino-5-chloro-2-methylanilino)benzonitrile?
3-(4-amino-5-chloro-2-methylanilino)benzonitrile 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 3-(4-amino-5-chloro-2-methylanilino)benzonitrile is sourced from PubChem (CID 113334167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).