3-benzyl-4-methoxyaniline hydrochloride

• ChemBase ID: 250841
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: c1(c(ccc(c1)N)OC)Cc1ccccc1.Cl
• Canonical SMILES: COc1ccc(cc1Cc1ccccc1)N.Cl
• InChI: InChI=1S/C14H15NO.ClH/c1-16-14-8-7-13(15)10-12(14)9-11-5-3-2-4-6-11;/h2-8,10H,9,15H2,1H3;1H
• InChIKey: HKJHOFAGRSMFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methoxyaniline hydrochloride
• IUPAC Traditional name: 3-benzyl-4-methoxyaniline hydrochloride
• Synonyms: 3-benzyl-4-methoxyaniline hydrochloride

Database IDs

• MDL Number: MFCD07689456
• PubChem SID: 164306751
• PubChem CID: 16266958

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8926134
• LogD (pH = 7.4): 3.0755239
• Log P: 3.0784426
• Molar Refractivity: 66.9588 cm^3
• Polarizability: 25.374958 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 3.071

Product Information

• Purity: 95%
• Salt Data: HCl