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

• ChemBase ID: 28573
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(ccc(cc1)CCCN)OC
• Canonical SMILES: NCCCc1ccc(cc1)OC
• InChI: InChI=1S/C10H15NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3,8,11H2,1H3
• InChIKey: NUZDQSUVPDNSSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)propan-1-amine
• IUPAC Traditional name: 3-(4-methoxyphenyl)propan-1-amine
• Synonyms: 3-(4-methoxyphenyl)-1-propanamine; 3-(4-Methoxyphenyl)propan-1-amine; 3-(4-METHOXY-PHENYL)-PROPYLAMINE

Database IDs

• CAS Number: 36397-23-6
• MDL Number: MFCD00870510
• PubChem SID: 160991880
• PubChem CID: 3029815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3454167
• LogD (pH = 7.4): -0.82295954
• Log P: 1.6745728
• Molar Refractivity: 50.3506 cm^3
• Polarizability: 19.83632 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 1.731

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%