2-(2-amino-3-chloro-N-methylanilino)benzonitrile

C14H12ClN3 — CID 104834743

IUPAC2-(2-amino-3-chloro-N-methylanilino)benzonitrile
SMILESCN(c1ccccc1C#N)c1cccc(Cl)c1N
InChIInChI=1S/C14H12ClN3/c1-18(12-7-3-2-5-10(12)9-16)13-8-4-6-11(15)14(13)17/h2-8H,17H2,1H3
InChIKeyFPLZNUSESBBHEE-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.56
Rot. Bonds2

About 2-(2-amino-3-chloro-N-methylanilino)benzonitrile

2-(2-amino-3-chloro-N-methylanilino)benzonitrile (PubChem CID 104834743) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-(2-amino-3-chloro-N-methylanilino)benzonitrile.

Molecular Properties

Compound Name2-(2-amino-3-chloro-N-methylanilino)benzonitrile
PubChem CID104834743
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name2-(2-amino-3-chloro-N-methylanilino)benzonitrile
SMILESCN(c1ccccc1C#N)c1cccc(Cl)c1N
InChIInChI=1S/C14H12ClN3/c1-18(12-7-3-2-5-10(12)9-16)13-8-4-6-11(15)14(13)17/h2-8H,17H2,1H3
InChIKeyFPLZNUSESBBHEE-UHFFFAOYSA-N
XLogP3.56
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(2-cyano-N-methylanilino)benzamide
CID 115546642
2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile
CID 115507173
2-(2-amino-3-chlorophenoxy)benzonitrile
CID 104834949
2-[(2,3-dichlorophenyl)methyl-methylamino]benzonitrile
CID 103604235
2-amino-3-(2-chlorophenoxy)benzonitrile
CID 104717133
2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
CID 80852633
2-chlorobenzonitrile
CID 139060041
2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile
CID 115469458
2-chlorobenzonitrile;hydron
CID 131860473
2-[(6-hydrazinyl-2-pyridinyl)-methylamino]benzonitrile
CID 80926117
2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
CID 107532974
3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine
CID 106759458

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-chloro-N-methylanilino)benzonitrile?
The IUPAC name of 2-(2-amino-3-chloro-N-methylanilino)benzonitrile (CID 104834743) is 2-(2-amino-3-chloro-N-methylanilino)benzonitrile.
What is the SMILES notation for 2-(2-amino-3-chloro-N-methylanilino)benzonitrile?
The canonical SMILES for 2-(2-amino-3-chloro-N-methylanilino)benzonitrile is CN(c1ccccc1C#N)c1cccc(Cl)c1N.
What is the InChIKey of 2-(2-amino-3-chloro-N-methylanilino)benzonitrile?
The InChIKey is FPLZNUSESBBHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c1-18(12-7-3-2-5-10(12)9-16)13-8-4-6-11(15)14(13)17/h2-8H,17H2,1H3.
What are the key properties of 2-(2-amino-3-chloro-N-methylanilino)benzonitrile?
2-(2-amino-3-chloro-N-methylanilino)benzonitrile has a molecular weight of 257.72 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-chloro-N-methylanilino)benzonitrile is sourced from PubChem (CID 104834743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).