1-N-(2-methoxyphenyl)benzene-1,4-diamine

• ChemBase ID: 229457
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: N(c1c(OC)cccc1)c1ccc(N)cc1
• Canonical SMILES: COc1ccccc1Nc1ccc(cc1)N
• InChI: InChI=1S/C13H14N2O/c1-16-13-5-3-2-4-12(13)15-11-8-6-10(14)7-9-11/h2-9,15H,14H2,1H3
• InChIKey: COFNCRYAMLLPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(2-methoxyphenyl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N-(2-methoxyphenyl)benzene-1,4-diamine
• Synonyms: N-(2-Methoxy-phenyl)-benzene-1,4-diamine

Database IDs

• CAS Number: 5840-11-9
• MDL Number: MFCD01027207
• PubChem SID: 164285367
• PubChem CID: 2369091

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.236586
• LogD (pH = 7.4): 2.4235752
• Log P: 2.4265745
• Molar Refractivity: 65.7078 cm^3
• Polarizability: 24.73011 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.496

Product Information

• Purity: 95%