[1-(3-methoxyphenyl)propyl](methyl)amine

• ChemBase ID: 117200
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(cc(OC)ccc1)C(NC)CC
• Canonical SMILES: CCC(c1cccc(c1)OC)NC
• InChI: InChI=1S/C11H17NO/c1-4-11(12-2)9-6-5-7-10(8-9)13-3/h5-8,11-12H,4H2,1-3H3
• InChIKey: HMKCUQZSTHVKEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-methoxyphenyl)propyl](methyl)amine
• IUPAC Traditional name: [1-(3-methoxyphenyl)propyl](methyl)amine
• Synonyms: [1-(3-methoxyphenyl)propyl]methylamine hydrocloride

Database IDs

• PubChem SID: 162107127
• PubChem CID: 16644609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.88880825
• LogD (pH = 7.4): 0.008954278
• Log P: 2.3130207
• Molar Refractivity: 54.712 cm^3
• Polarizability: 21.758684 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.756

Product Information

• Purity: 95+%
• Salt Data: HCl