3-(4-methoxyphenyl)-2-methylpropan-1-amine

• ChemBase ID: 244233
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(CC(CN)C)ccc(cc1)OC
• Canonical SMILES: NCC(Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C11H17NO/c1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-6,9H,7-8,12H2,1-2H3
• InChIKey: JXRFSKNSANGNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2-methylpropan-1-amine
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2-methylpropan-1-amine
• Synonyms: 3-(4-methoxyphenyl)-2-methylpropan-1-amine

Database IDs

• MDL Number: MFCD09894566
• PubChem SID: 164300143
• PubChem CID: 13290310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.98110783
• LogD (pH = 7.4): -0.47403786
• Log P: 2.0395458
• Molar Refractivity: 54.8222 cm^3
• Polarizability: 21.682299 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%