(2-chlorophenyl)(3,4-dimethoxyphenyl)methanamine hydrochloride

• ChemBase ID: 280802
• Molecular Formular: C15H17Cl2NO2
• Molecular Mass: 314.20698
• Monoisotopic Mass: 313.06363415
• SMILES: c1(C(c2cc(c(cc2)OC)OC)N)c(Cl)cccc1.Cl
• Canonical SMILES: COc1cc(ccc1OC)C(c1ccccc1Cl)N.Cl
• InChI: InChI=1S/C15H16ClNO2.ClH/c1-18-13-8-7-10(9-14(13)19-2)15(17)11-5-3-4-6-12(11)16;/h3-9,15H,17H2,1-2H3;1H
• InChIKey: HIHMCXDEHQCPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)(3,4-dimethoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (2-chlorophenyl)(3,4-dimethoxyphenyl)methanamine hydrochloride
• Synonyms: (2-chlorophenyl)(3,4-dimethoxyphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD20441596
• PubChem SID: 180666333
• PubChem CID: 54595374

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3621713
• LogD (pH = 7.4): 1.8541553
• Log P: 3.1719565
• Molar Refractivity: 76.5454 cm^3
• Polarizability: 30.182545 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 2.813

Product Information

• Purity: 95%