[4-methyl-2-(2-methylpropoxy)phenyl]methanamine

• ChemBase ID: 237146
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(c(ccc(c1)C)CN)OCC(C)C
• Canonical SMILES: NCc1ccc(cc1OCC(C)C)C
• InChI: InChI=1S/C12H19NO/c1-9(2)8-14-12-6-10(3)4-5-11(12)7-13/h4-6,9H,7-8,13H2,1-3H3
• InChIKey: ACRXMLIEPUCSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-2-(2-methylpropoxy)phenyl]methanamine
• IUPAC Traditional name: [4-methyl-2-(2-methylpropoxy)phenyl]methanamine
• Synonyms: [4-methyl-2-(2-methylpropoxy)phenyl]methanamine

Database IDs

• MDL Number: MFCD16704888
• PubChem SID: 164293056
• PubChem CID: 62309025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20660159
• LogD (pH = 7.4): 1.1042628
• Log P: 2.6990676
• Molar Refractivity: 59.78 cm^3
• Polarizability: 23.525578 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.969

Product Information

• Purity: 95%