3-[bis(3-aminophenyl)phosphoroso]aniline

• ChemBase ID: 83008
• Molecular Formular: C18H18N3OP
• Molecular Mass: 323.328781
• Monoisotopic Mass: 323.11874884
• SMILES: P(=O)(c1cc(ccc1)N)(c1cccc(c1)N)c1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)P(=O)(c1cccc(c1)N)c1cccc(c1)N
• InChI: InChI=1S/C18H18N3OP/c19-13-4-1-7-16(10-13)23(22,17-8-2-5-14(20)11-17)18-9-3-6-15(21)12-18/h1-12H,19-21H2
• InChIKey: BPKSEVADQCRIBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bis(3-aminophenyl)phosphoroso]aniline
• IUPAC Traditional name: 3-[bis(3-aminophenyl)phosphoroso]aniline
• Synonyms: 3-[di(3-aminophenyl)phosphoryl]aniline

Database IDs

• MDL Number: MFCD00025243
• PubChem SID: 162070127
• PubChem CID: 2779444

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3983185
• LogD (pH = 7.4): 2.405508
• Log P: 2.4056
• Molar Refractivity: 97.167 cm^3
• Polarizability: 36.33859 Å^3
• Polar Surface Area: 95.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true