4-methoxy-N-phenylaniline

• ChemBase ID: 232240
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: N(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)Nc1ccccc1
• InChI: InChI=1S/C13H13NO/c1-15-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11/h2-10,14H,1H3
• InChIKey: OBHGSIGHEBGGFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-phenylaniline
• IUPAC Traditional name: 4-methoxy-N-phenylbenzenamine
• Synonyms: (4-Methoxy-phenyl)-phenyl-amine; 4-methoxy-n-phenylbenzenamine

Database IDs

• CAS Number: 1208-86-2
• MDL Number: MFCD00228649
• PubChem SID: 164288150
• PubChem CID: 14581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2554085
• LogD (pH = 7.4): 3.2554991
• Log P: 3.2555003
• Molar Refractivity: 61.0074 cm^3
• Polarizability: 23.60653 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.723

Product Information

• Purity: 95%; 98%