[2-(2-methylpropoxy)phenyl]methanamine

• ChemBase ID: 262058
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(c(OCC(C)C)cccc1)CN
• Canonical SMILES: NCc1ccccc1OCC(C)C
• InChI: InChI=1S/C11H17NO/c1-9(2)8-13-11-6-4-3-5-10(11)7-12/h3-6,9H,7-8,12H2,1-2H3
• InChIKey: KJYRIJFDSZQEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09741457
• PubChem SID: 164317968
• PubChem CID: 16794629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.70975703
• LogD (pH = 7.4): 0.6275625
• Log P: 2.185646
• Molar Refractivity: 54.7388 cm^3
• Polarizability: 21.759232 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.47

Product Information

• Purity: 95%