[4-methyl-2-(propan-2-yloxy)phenyl]methanamine

• ChemBase ID: 237226
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(c(ccc(c1)C)CN)OC(C)C
• Canonical SMILES: NCc1ccc(cc1OC(C)C)C
• InChI: InChI=1S/C11H17NO/c1-8(2)13-11-6-9(3)4-5-10(11)7-12/h4-6,8H,7,12H2,1-3H3
• InChIKey: LBVSUNJCJKFUTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-2-(propan-2-yloxy)phenyl]methanamine
• IUPAC Traditional name: (2-isopropoxy-4-methylphenyl)methanamine
• Synonyms: [4-methyl-2-(propan-2-yloxy)phenyl]methanamine

Database IDs

• MDL Number: MFCD16704892
• PubChem SID: 164293136
• PubChem CID: 62308334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.67714494
• LogD (pH = 7.4): 0.6347341
• Log P: 2.2281473
• Molar Refractivity: 55.2032 cm^3
• Polarizability: 21.67916 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.35

Product Information

• Purity: 95%