3-(4-ethoxyphenyl)propan-1-amine

• ChemBase ID: 307528
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(ccc(cc1)CCCN)OCC
• Canonical SMILES: NCCCc1ccc(cc1)OCC
• InChI: InChI=1S/C11H17NO/c1-2-13-11-7-5-10(6-8-11)4-3-9-12/h5-8H,2-4,9,12H2,1H3
• InChIKey: PKQQIAMKRBRFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenyl)propan-1-amine
• IUPAC Traditional name: 3-(4-ethoxyphenyl)propan-1-amine
• Synonyms: 3-(4-ethoxyphenyl)-1-propanamine

Database IDs

• CAS Number: 36397-24-7
• MDL Number: MFCD09034626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.98860866
• LogD (pH = 7.4): -0.46615157
• Log P: 2.031381
• Molar Refractivity: 55.0992 cm^3
• Polarizability: 21.682306 Å^3
• Polar Surface Area: 35.25 Å^2