[3-(4-methoxyphenyl)-2-methylpropyl](methyl)amine

• ChemBase ID: 244511
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(CC(CNC)C)ccc(cc1)OC
• Canonical SMILES: CNCC(Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C12H19NO/c1-10(9-13-2)8-11-4-6-12(14-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3
• InChIKey: ZCJHOACFSSVEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methoxyphenyl)-2-methylpropyl](methyl)amine
• IUPAC Traditional name: [3-(4-methoxyphenyl)-2-methylpropyl](methyl)amine
• Synonyms: [3-(4-methoxyphenyl)-2-methylpropyl](methyl)amine

Database IDs

• MDL Number: MFCD16783159
• PubChem SID: 164300421
• PubChem CID: 62515060

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.76071334
• LogD (pH = 7.4): -0.33922905
• Log P: 2.472126
• Molar Refractivity: 59.5968 cm^3
• Polarizability: 23.528582 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.276

Product Information

• Purity: 95%