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

• ChemBase ID: 28574
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1c(OC)cccc1CCCN
• Canonical SMILES: NCCCc1cccc(c1)OC
• InChI: InChI=1S/C10H15NO/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2,4,6,8H,3,5,7,11H2,1H3
• InChIKey: CMIXSQAFEPGHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18655-52-2
• MDL Number: MFCD00870509
• PubChem SID: 160991881
• PubChem CID: 3029809

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3454167
• LogD (pH = 7.4): -0.8229593
• Log P: 1.6745728
• Molar Refractivity: 50.3506 cm^3
• Polarizability: 19.836994 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%