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

• ChemBase ID: 290448
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: CC(C)(c1ccc(OC)cc1)CN
• Canonical SMILES: NCC(c1ccc(cc1)OC)(C)C
• InChI: InChI=1S/C11H17NO/c1-11(2,8-12)9-4-6-10(13-3)7-5-9/h4-7H,8,12H2,1-3H3
• InChIKey: NKNFEEWRNMJABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51558-25-9
• PubChem SID: 180675979
• PubChem CID: 3581364

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0172774
• LogD (pH = 7.4): -0.09740595
• Log P: 1.9729779
• Molar Refractivity: 54.6193 cm^3
• Polarizability: 21.680023 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%