[3,4-dimethoxy-5-(prop-2-en-1-yl)phenyl]methanamine hydrochloride

• ChemBase ID: 266285
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c1(c(cc(cc1CC=C)CN)OC)OC.Cl
• Canonical SMILES: C=CCc1cc(CN)cc(c1OC)OC.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-4-5-10-6-9(8-13)7-11(14-2)12(10)15-3;/h4,6-7H,1,5,8,13H2,2-3H3;1H
• InChIKey: FLIIOOXCSBTQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,4-dimethoxy-5-(prop-2-en-1-yl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3,4-dimethoxy-5-(prop-2-en-1-yl)phenyl]methanamine hydrochloride
• Synonyms: [3,4-dimethoxy-5-(prop-2-en-1-yl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD15209637
• PubChem SID: 164322195
• PubChem CID: 47002651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0956239
• LogD (pH = 7.4): -0.083764106
• Log P: 1.8822424
• Molar Refractivity: 61.7451 cm^3
• Polarizability: 24.014795 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.825

Product Information

• Purity: 95%