[3-ethoxy-4-(2-methylpropoxy)phenyl]methanamine

• ChemBase ID: 28582
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: c1(c(OCC(C)C)ccc(c1)CN)OCC
• Canonical SMILES: CCOc1cc(CN)ccc1OCC(C)C
• InChI: InChI=1S/C13H21NO2/c1-4-15-13-7-11(8-14)5-6-12(13)16-9-10(2)3/h5-7,10H,4,8-9,14H2,1-3H3
• InChIKey: UYZPWZYYJODNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-ethoxy-4-(2-methylpropoxy)phenyl]methanamine
• IUPAC Traditional name: [3-ethoxy-4-(2-methylpropoxy)phenyl]methanamine
• Synonyms: 1-(3-Ethoxy-4-isobutoxyphenyl)methanamine

Database IDs

• MDL Number: MFCD09972044
• PubChem SID: 160991889
• PubChem CID: 17608929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.59534997
• LogD (pH = 7.4): 0.40128893
• Log P: 2.3847828
• Molar Refractivity: 65.9506 cm^3
• Polarizability: 26.100235 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false