(2,4,5-trimethoxyphenyl)methanamine

• ChemBase ID: 30566
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: c1c(c(cc(c1OC)OC)CN)OC
• Canonical SMILES: COc1cc(OC)c(cc1CN)OC
• InChI: InChI=1S/C10H15NO3/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-5H,6,11H2,1-3H3
• InChIKey: CXFDSHYASCMRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,5-trimethoxyphenyl)methanamine
• IUPAC Traditional name: (2,4,5-trimethoxyphenyl)methanamine
• Synonyms: 1-(2,4,5-trimethoxyphenyl)methanamine; 2,4,5-Trimethoxy-benzylamine

Database IDs

• CAS Number: 154584-98-2
• MDL Number: MFCD03411011
• PubChem SID: 160993873
• PubChem CID: 4962195

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: 94 - 96°C
• Hydrophobicity(logP): 0.744

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%