(2,4,5-trimethoxyphenyl)methanamine hydrochloride

• ChemBase ID: 268289
• Molecular Formular: C10H16ClNO3
• Molecular Mass: 233.69194
• Monoisotopic Mass: 233.08187106
• SMILES: c1c(c(cc(c1OC)OC)CN)OC.Cl
• Canonical SMILES: COc1cc(OC)c(cc1CN)OC.Cl
• InChI: InChI=1S/C10H15NO3.ClH/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11;/h4-5H,6,11H2,1-3H3;1H
• InChIKey: BNVJQUJDCOBUPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,5-trimethoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (2,4,5-trimethoxyphenyl)methanamine hydrochloride
• Synonyms: (2,4,5-trimethoxyphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD15201667
• PubChem SID: 164324199
• PubChem CID: 47003269

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.245635
• LogD (pH = 7.4): -0.8551778
• Log P: 0.62600046
• Molar Refractivity: 53.921 cm^3
• Polarizability: 21.248447 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.744

Product Information

• Purity: 95%