4-(2-amino-4-chloroanilino)benzonitrile

C13H10ClN3 — CID 29067290

IUPAC4-(2-amino-4-chloroanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccc(Cl)cc2N)cc1
InChIInChI=1S/C13H10ClN3/c14-10-3-6-13(12(16)7-10)17-11-4-1-9(8-15)2-5-11/h1-7,17H,16H2
InChIKeyUIMJQIIUQKJABI-UHFFFAOYSA-N
MW243.70 g/mol
LogP3.54
Rot. Bonds2

About 4-(2-amino-4-chloroanilino)benzonitrile

4-(2-amino-4-chloroanilino)benzonitrile (PubChem CID 29067290) has the molecular formula C13H10ClN3 and a molecular weight of 243.70 g/mol. Its IUPAC name is 4-(2-amino-4-chloroanilino)benzonitrile.

Molecular Properties

Compound Name4-(2-amino-4-chloroanilino)benzonitrile
PubChem CID29067290
Molecular FormulaC13H10ClN3
Molecular Weight243.70 g/mol
Exact Mass243.06
IUPAC Name4-(2-amino-4-chloroanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccc(Cl)cc2N)cc1
InChIInChI=1S/C13H10ClN3/c14-10-3-6-13(12(16)7-10)17-11-4-1-9(8-15)2-5-11/h1-7,17H,16H2
InChIKeyUIMJQIIUQKJABI-UHFFFAOYSA-N
XLogP3.54
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.70
LogP ≤ 53.54
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-amino-4-(4-chloro-2-methylanilino)benzonitrile
CID 82483242
4-chloro-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148758
3-amino-4-(4-bromoanilino)benzonitrile
CID 43518114
4-chloro-1-N-pyridin-4-ylbenzene-1,2-diamine
CID 2815904
3-amino-4-(pyridin-4-ylamino)benzonitrile
CID 115127397
3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
CID 65436660
N-[4-(2-amino-4-cyanoanilino)phenyl]acetamide
CID 82486997
3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile
CID 61229196
3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile
CID 113315838
4-(2-amino-4,5-dimethoxyanilino)benzonitrile
CID 83001038
4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62808962
4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile
CID 107806975

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-chloroanilino)benzonitrile?
The IUPAC name of 4-(2-amino-4-chloroanilino)benzonitrile (CID 29067290) is 4-(2-amino-4-chloroanilino)benzonitrile.
What is the SMILES notation for 4-(2-amino-4-chloroanilino)benzonitrile?
The canonical SMILES for 4-(2-amino-4-chloroanilino)benzonitrile is N#Cc1ccc(Nc2ccc(Cl)cc2N)cc1.
What is the InChIKey of 4-(2-amino-4-chloroanilino)benzonitrile?
The InChIKey is UIMJQIIUQKJABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3/c14-10-3-6-13(12(16)7-10)17-11-4-1-9(8-15)2-5-11/h1-7,17H,16H2.
What are the key properties of 4-(2-amino-4-chloroanilino)benzonitrile?
4-(2-amino-4-chloroanilino)benzonitrile has a molecular weight of 243.70 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-chloroanilino)benzonitrile is sourced from PubChem (CID 29067290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).