3-(2-propoxyphenyl)propan-1-amine

• ChemBase ID: 308807
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(c(CCCN)cccc1)OCCC
• Canonical SMILES: NCCCc1ccccc1OCCC
• InChI: InChI=1S/C12H19NO/c1-2-10-14-12-8-4-3-6-11(12)7-5-9-13/h3-4,6,8H,2,5,7,9-10,13H2,1H3
• InChIKey: SHIZRBFISXMAIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-propoxyphenyl)propan-1-amine
• IUPAC Traditional name: 3-(2-propoxyphenyl)propan-1-amine
• Synonyms: 3-(2-propoxyphenyl)-1-propanamine

Database IDs

• CAS Number: 937661-89-7
• MDL Number: MFCD09034633

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.46608487
• LogD (pH = 7.4): 0.05640432
• Log P: 2.553903
• Molar Refractivity: 59.6232 cm^3
• Polarizability: 23.530148 Å^3
• Polar Surface Area: 35.25 Å^2