1-[3-methoxy-4-(propan-2-yloxy)phenyl]ethan-1-amine

• ChemBase ID: 256703
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(cc(cc1)C(N)C)OC)OC(C)C
• Canonical SMILES: COc1cc(ccc1OC(C)C)C(N)C
• InChI: InChI=1S/C12H19NO2/c1-8(2)15-11-6-5-10(9(3)13)7-12(11)14-4/h5-9H,13H2,1-4H3
• InChIKey: NRBXQSDGZCXNRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-methoxy-4-(propan-2-yloxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-(4-isopropoxy-3-methoxyphenyl)ethanamine
• Synonyms: 1-(4-isopropoxy-3-methoxyphenyl)ethanamine

Database IDs

• MDL Number: MFCD09731933
• PubChem SID: 164312613
• PubChem CID: 16785189

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0274974
• LogD (pH = 7.4): -0.21201858
• Log P: 1.9736297
• Molar Refractivity: 61.044 cm^3
• Polarizability: 24.255535 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.899

Product Information

• Purity: 95%