1-N-(4-aminophenyl)benzene-1,4-diamine

• ChemBase ID: 288861
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: Nc1ccc(Nc2ccc(N)cc2)cc1
• Canonical SMILES: Nc1ccc(cc1)Nc1ccc(cc1)N
• InChI: InChI=1S/C12H13N3/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,15H,13-14H2
• InChIKey: QZHXKQKKEBXYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(4-aminophenyl)benzene-1,4-diamine; N1-(4-aminophenyl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N-(4-aminophenyl)benzene-1,4-diamine; N1-(4-aminophenyl)benzene-1,4-diamine
• Synonyms: N1-(4-Aminophenyl)benzene-1,4-diamine

Database IDs

• CAS Number: 537-65-5
• MDL Number: MFCD00044571
• PubChem SID: 180674392
• PubChem CID: 10841

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3083235
• LogD (pH = 7.4): 1.7469602
• Log P: 1.7553197
• Molar Refractivity: 63.945 cm^3
• Polarizability: 23.360455 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%