1-(3,4-dimethoxyphenyl)-2-methylpropan-1-amine hydrochloride

• ChemBase ID: 120252
• Molecular Formular: C12H20ClNO2
• Molecular Mass: 245.7457
• Monoisotopic Mass: 245.11825657
• SMILES: c1(cc(c(cc1)OC)OC)C(N)C(C)C.Cl
• Canonical SMILES: COc1cc(ccc1OC)C(C(C)C)N.Cl
• InChI: InChI=1S/C12H19NO2.ClH/c1-8(2)12(13)9-5-6-10(14-3)11(7-9)15-4;/h5-8,12H,13H2,1-4H3;1H
• InChIKey: ZVNASAGNUAIMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-2-methylpropan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-2-methylpropan-1-amine hydrochloride
• Synonyms: 1-(3,4-dimethoxyphenyl)-2-methylpropan-1-amine hydrochloride

Database IDs

• PubChem SID: 162214605
• PubChem CID: 22669288

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91966414
• LogD (pH = 7.4): -0.18021625
• Log P: 2.0877419
• Molar Refractivity: 60.8722 cm^3
• Polarizability: 24.255775 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds