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

• ChemBase ID: 279409
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: c1(c(ccc(c1)CC(N)C)OC)OC.Cl
• Canonical SMILES: COc1cc(ccc1OC)CC(N)C.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3;/h4-5,7-8H,6,12H2,1-3H3;1H
• InChIKey: CERQYUUAGZXWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01708312
• PubChem SID: 164335319
• PubChem CID: 114461

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5302564
• LogD (pH = 7.4): -0.98944503
• Log P: 1.4889079
• Molar Refractivity: 56.6316 cm^3
• Polarizability: 22.336876 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.4

Product Information

• Purity: 95%