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

• ChemBase ID: 256647
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(OCC(C)C)ccc(c1)CN)OC
• Canonical SMILES: COc1cc(CN)ccc1OCC(C)C
• InChI: InChI=1S/C12H19NO2/c1-9(2)8-15-11-5-4-10(7-13)6-12(11)14-3/h4-6,9H,7-8,13H2,1-3H3
• InChIKey: PPGPFRCXLALBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methoxy-4-(2-methylpropoxy)phenyl]methanamine
• IUPAC Traditional name: [3-methoxy-4-(2-methylpropoxy)phenyl]methanamine
• Synonyms: 1-(4-isobutoxy-3-methoxyphenyl)methanamine

Database IDs

• MDL Number: MFCD09729547
• PubChem SID: 164312557
• PubChem CID: 16782840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.95232856
• LogD (pH = 7.4): 0.043138526
• Log P: 2.0279748
• Molar Refractivity: 61.202 cm^3
• Polarizability: 24.256115 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.209

Product Information

• Purity: 95%