1-(4-methoxyphenyl)-2-methylpropan-1-amine

• ChemBase ID: 250022
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: C(c1ccc(cc1)OC)(N)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(C(C)C)N
• InChI: InChI=1S/C11H17NO/c1-8(2)11(12)9-4-6-10(13-3)7-5-9/h4-8,11H,12H2,1-3H3
• InChIKey: AUYJFPAWKLQFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-methylpropan-1-amine
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-methylpropan-1-amine
• Synonyms: 1-(4-methoxyphenyl)-2-methylpropan-1-amine

Database IDs

• MDL Number: MFCD07339049
• PubChem SID: 164305932
• PubChem CID: 4962874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7656038
• LogD (pH = 7.4): -0.07749614
• Log P: 2.2454133
• Molar Refractivity: 54.409 cm^3
• Polarizability: 21.758638 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.25

Product Information

• Purity: 95%