4-(4-acetyl-3-aminoanilino)benzonitrile

C15H13N3O — CID 104528321

IUPAC4-(4-acetyl-3-aminoanilino)benzonitrile
SMILESCC(=O)c1ccc(Nc2ccc(C#N)cc2)cc1N
InChIInChI=1S/C15H13N3O/c1-10(19)14-7-6-13(8-15(14)17)18-12-4-2-11(9-16)3-5-12/h2-8,18H,17H2,1H3
InChIKeyNQGJBTGKDMCOLV-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.09
Rot. Bonds3

About 4-(4-acetyl-3-aminoanilino)benzonitrile

4-(4-acetyl-3-aminoanilino)benzonitrile (PubChem CID 104528321) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(4-acetyl-3-aminoanilino)benzonitrile.

Molecular Properties

Compound Name4-(4-acetyl-3-aminoanilino)benzonitrile
PubChem CID104528321
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name4-(4-acetyl-3-aminoanilino)benzonitrile
SMILESCC(=O)c1ccc(Nc2ccc(C#N)cc2)cc1N
InChIInChI=1S/C15H13N3O/c1-10(19)14-7-6-13(8-15(14)17)18-12-4-2-11(9-16)3-5-12/h2-8,18H,17H2,1H3
InChIKeyNQGJBTGKDMCOLV-UHFFFAOYSA-N
XLogP3.09
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-4-(3,5-dimethylanilino)phenyl]ethanone
CID 104528323
4-(3-amino-4-methylanilino)benzonitrile
CID 62911619
1-[2-amino-4-(4-butylanilino)phenyl]ethanone
CID 104528379
5-(4-cyanoanilino)-2-methylbenzoic acid
CID 63652832
1-[2-amino-4-(3-ethylanilino)phenyl]ethanone
CID 104528330
4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile
CID 104847862
1-[2-amino-4-(2,6-difluoroanilino)phenyl]ethanone
CID 104528342
N-[4-(2-amino-4-cyanoanilino)phenyl]acetamide
CID 82486997
1-[2-amino-4-(2-hydroxyethylamino)phenyl]ethanone
CID 104528257
1-[2-amino-4-(4-bromo-2,5-difluoroanilino)phenyl]ethanone
CID 107609078
3-amino-4-bromo-N-(4-cyanophenyl)benzamide
CID 61091150
4-acetyl-3-(aminomethyl)benzonitrile
CID 118351931

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-3-aminoanilino)benzonitrile?
The IUPAC name of 4-(4-acetyl-3-aminoanilino)benzonitrile (CID 104528321) is 4-(4-acetyl-3-aminoanilino)benzonitrile.
What is the SMILES notation for 4-(4-acetyl-3-aminoanilino)benzonitrile?
The canonical SMILES for 4-(4-acetyl-3-aminoanilino)benzonitrile is CC(=O)c1ccc(Nc2ccc(C#N)cc2)cc1N.
What is the InChIKey of 4-(4-acetyl-3-aminoanilino)benzonitrile?
The InChIKey is NQGJBTGKDMCOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-10(19)14-7-6-13(8-15(14)17)18-12-4-2-11(9-16)3-5-12/h2-8,18H,17H2,1H3.
What are the key properties of 4-(4-acetyl-3-aminoanilino)benzonitrile?
4-(4-acetyl-3-aminoanilino)benzonitrile has a molecular weight of 251.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-3-aminoanilino)benzonitrile is sourced from PubChem (CID 104528321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).