(2,3,4-trimethoxyphenyl)methanamine

• ChemBase ID: 30518
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: c1(c(c(ccc1OC)CN)OC)OC
• Canonical SMILES: NCc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C10H15NO3/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,6,11H2,1-3H3
• InChIKey: QWZMCOACPDTUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4-trimethoxyphenyl)methanamine
• IUPAC Traditional name: (2,3,4-trimethoxyphenyl)methanamine
• Synonyms: 2,3,4-Trimethoxy-benzylamine; (2,3,4-trimethoxyphenyl)methanamine

Database IDs

• CAS Number: 41219-16-3
• MDL Number: MFCD01310841
• PubChem SID: 160993825
• PubChem CID: 389211

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2525606
• LogD (pH = 7.4): -0.8765526
• Log P: 0.62600046
• Molar Refractivity: 53.921 cm^3
• Polarizability: 21.250834 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.33

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%