1-(2-methoxy-5-methylphenyl)-3-methylbutan-2-amine

• ChemBase ID: 235341
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(CC(N)C(C)C)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1CC(C(C)C)N)C
• InChI: InChI=1S/C13H21NO/c1-9(2)12(14)8-11-7-10(3)5-6-13(11)15-4/h5-7,9,12H,8,14H2,1-4H3
• InChIKey: ILVOXRLJQOYWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-methylphenyl)-3-methylbutan-2-amine
• IUPAC Traditional name: 1-(2-methoxy-5-methylphenyl)-3-methylbutan-2-amine
• Synonyms: 1-(2-methoxy-5-methylphenyl)-3-methylbutan-2-amine

Database IDs

• MDL Number: MFCD16688965
• PubChem SID: 164291251
• PubChem CID: 62161364

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.028272796
• LogD (pH = 7.4): 0.5678061
• Log P: 3.0474958
• Molar Refractivity: 64.2052 cm^3
• Polarizability: 25.295036 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.088

Product Information

• Purity: 95%