1-(3-methoxyphenyl)-2-methylpropan-2-amine

• ChemBase ID: 243001
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: C(Cc1cc(OC)ccc1)(N)(C)C
• Canonical SMILES: COc1cccc(c1)CC(N)(C)C
• InChI: InChI=1S/C11H17NO/c1-11(2,12)8-9-5-4-6-10(7-9)13-3/h4-7H,8,12H2,1-3H3
• InChIKey: ADHRFCFPPSHSDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-2-methylpropan-2-amine
• IUPAC Traditional name: 1-(3-methoxyphenyl)-2-methylpropan-2-amine
• Synonyms: 1-(3-methoxyphenyl)-2-methylpropan-2-amine

Database IDs

• CAS Number: 198226-66-3
• MDL Number: MFCD09888582
• PubChem SID: 164298911
• PubChem CID: 24259119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0972326
• LogD (pH = 7.4): -0.6892774
• Log P: 1.9271559
• Molar Refractivity: 54.8066 cm^3
• Polarizability: 21.68203 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.06

Product Information

• Purity: 95%; 98%