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

• ChemBase ID: 117201
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(cc(OC)ccc1)C(NC)CCC
• Canonical SMILES: CCCC(c1cccc(c1)OC)NC
• InChI: InChI=1S/C12H19NO/c1-4-6-12(13-2)10-7-5-8-11(9-10)14-3/h5,7-9,12-13H,4,6H2,1-3H3
• InChIKey: WOXOJXOOAPGDFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107128
• PubChem CID: 16644610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44573823
• LogD (pH = 7.4): 0.43835074
• Log P: 2.7575896
• Molar Refractivity: 59.313 cm^3
• Polarizability: 23.605085 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.198

Product Information

• Purity: 95+%
• Salt Data: HCl