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

• ChemBase ID: 307529
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(c(CCCN)cccc1)OC
• Canonical SMILES: NCCCc1ccccc1OC
• InChI: InChI=1S/C10H15NO/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-3,5,7H,4,6,8,11H2,1H3
• InChIKey: BRVUZJVOHZQUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)propan-1-amine
• IUPAC Traditional name: 3-(2-methoxyphenyl)propan-1-amine
• Synonyms: 3-(2-methoxyphenyl)propan-1-amine; 3-(2-METHOXY-PHENYL)-PROPYLAMINE

Database IDs

• CAS Number: 18655-51-1
• MDL Number: MFCD00870508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3454152
• LogD (pH = 7.4): -0.82292604
• Log P: 1.6745728
• Molar Refractivity: 50.3506 cm^3
• Polarizability: 19.837883 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%