(3-chlorophenyl)(4-ethoxyphenyl)methanamine hydrochloride

• ChemBase ID: 242528
• Molecular Formular: C15H17Cl2NO
• Molecular Mass: 298.20758
• Monoisotopic Mass: 297.06871953
• SMILES: c1(C(c2ccc(cc2)OCC)N)cc(Cl)ccc1.Cl
• Canonical SMILES: CCOc1ccc(cc1)C(c1cccc(c1)Cl)N.Cl
• InChI: InChI=1S/C15H16ClNO.ClH/c1-2-18-14-8-6-11(7-9-14)15(17)12-4-3-5-13(16)10-12;/h3-10,15H,2,17H2,1H3;1H
• InChIKey: LISIDUQLUBCGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chlorophenyl)(4-ethoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (3-chlorophenyl)(4-ethoxyphenyl)methanamine hydrochloride
• Synonyms: (3-chlorophenyl)(4-ethoxyphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD22566061
• PubChem SID: 164298438
• PubChem CID: 71757036

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80070156
• LogD (pH = 7.4): 2.160885
• Log P: 3.6864357
• Molar Refractivity: 74.8308 cm^3
• Polarizability: 29.508635 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 3.603

Product Information

• Purity: 95%