3-(3-ethoxy-4-methoxyphenyl)propan-1-amine

• ChemBase ID: 276950
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(ccc(c1)CCCN)OC)OCC
• Canonical SMILES: NCCCc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C12H19NO2/c1-3-15-12-9-10(5-4-8-13)6-7-11(12)14-2/h6-7,9H,3-5,8,13H2,1-2H3
• InChIKey: FUVLNAQPNFFSSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethoxy-4-methoxyphenyl)propan-1-amine
• IUPAC Traditional name: 3-(3-ethoxy-4-methoxyphenyl)propan-1-amine
• Synonyms: 3-(3-ethoxy-4-methoxyphenyl)propan-1-amine

Database IDs

• MDL Number: MFCD09034625
• PubChem SID: 164332860
• PubChem CID: 17608820

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1462799
• LogD (pH = 7.4): -0.62382257
• Log P: 1.8737096
• Molar Refractivity: 61.5624 cm^3
• Polarizability: 24.18123 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.999

Product Information

• Purity: 95%