(3,4-diethoxyphenyl)methanamine

• ChemBase ID: 17281
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1(c(ccc(c1)CN)OCC)OCC
• Canonical SMILES: CCOc1cc(CN)ccc1OCC
• InChI: InChI=1S/C11H17NO2/c1-3-13-10-6-5-9(8-12)7-11(10)14-4-2/h5-7H,3-4,8,12H2,1-2H3
• InChIKey: KLDARETZOURFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-diethoxyphenyl)methanamine
• IUPAC Traditional name: (3,4-diethoxyphenyl)methanamine
• Synonyms: 3,4-Diethoxy-benzylamine

Database IDs

• CAS Number: 869942-88-1
• MDL Number: MFCD03422535
• PubChem SID: 160980588
• PubChem CID: 3159725

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4828676
• LogD (pH = 7.4): -0.48638248
• Log P: 1.4972876
• Molar Refractivity: 56.955 cm^3
• Polarizability: 22.41212 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false