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

• ChemBase ID: 19032
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(ccc(c1)CCCN)OCC)OC
• Canonical SMILES: NCCCc1ccc(c(c1)OC)OCC
• InChI: InChI=1S/C12H19NO2/c1-3-15-11-7-6-10(5-4-8-13)9-12(11)14-2/h6-7,9H,3-5,8,13H2,1-2H3
• InChIKey: AETJHINOZUXDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07801057
• PubChem SID: 160982339
• PubChem CID: 5311900

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: 24.181234 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