1-(3-methoxy-4-propoxyphenyl)ethan-1-amine

• ChemBase ID: 258811
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1c(ccc(c1OC)OCCC)C(N)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C(N)C
• InChI: InChI=1S/C12H19NO2/c1-4-7-15-11-6-5-10(9(2)13)8-12(11)14-3/h5-6,8-9H,4,7,13H2,1-3H3
• InChIKey: PDQIVCBBIFGKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-4-propoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3-methoxy-4-propoxyphenyl)ethanamine
• Synonyms: 1-(3-methoxy-4-propoxyphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD09735233
• PubChem SID: 164314721
• PubChem CID: 16788464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9216184
• LogD (pH = 7.4): -0.106893785
• Log P: 2.0795772
• Molar Refractivity: 61.1492 cm^3
• Polarizability: 24.255682 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.119

Product Information

• Purity: 95%