[(4,5-dimethoxy-2-methylphenyl)methyl](methyl)amine hydrochloride

• ChemBase ID: 254646
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: c1(c(cc(c(c1)CNC)C)OC)OC.Cl
• Canonical SMILES: CNCc1cc(OC)c(cc1C)OC.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-8-5-10(13-3)11(14-4)6-9(8)7-12-2;/h5-6,12H,7H2,1-4H3;1H
• InChIKey: GEHYDYFNVIXCPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4,5-dimethoxy-2-methylphenyl)methyl](methyl)amine hydrochloride
• IUPAC Traditional name: [(4,5-dimethoxy-2-methylphenyl)methyl](methyl)amine hydrochloride
• Synonyms: [(4,5-dimethoxy-2-methylphenyl)methyl](methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD12912728
• PubChem SID: 164310556
• PubChem CID: 45791370

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4400982
• LogD (pH = 7.4): -0.32875684
• Log P: 1.7296735
• Molar Refractivity: 57.2736 cm^3
• Polarizability: 22.334208 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.617

Product Information

• Purity: 95%