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

• ChemBase ID: 229843
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: N(c1c(N)cccc1)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)Nc1ccccc1N.Cl
• InChI: InChI=1S/C13H14N2O.ClH/c1-16-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14;/h2-9,15H,14H2,1H3;1H
• InChIKey: HVSCGGBMKWCYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(4-methoxyphenyl)benzene-1,2-diamine hydrochloride
• IUPAC Traditional name: 1-N-(4-methoxyphenyl)benzene-1,2-diamine hydrochloride
• Synonyms: N-(2-aminophenyl)-N-(4-methoxyphenyl)amine hydrochloride

Database IDs

• CAS Number: 25914-22-1
• MDL Number: MFCD07700776
• PubChem SID: 164285753
• PubChem CID: 16196093

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4222448
• LogD (pH = 7.4): 2.4265196
• Log P: 2.4265745
• Molar Refractivity: 65.7078 cm^3
• Polarizability: 24.72971 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 55°C
• Hydrophobicity(logP): 2.496

Product Information

• Purity: 95%
• Salt Data: HCl