methyl({[2-(2-methylpropoxy)phenyl]methyl})amine

• ChemBase ID: 29256
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(c(OCC(C)C)cccc1)CNC
• Canonical SMILES: CNCc1ccccc1OCC(C)C
• InChI: InChI=1S/C12H19NO/c1-10(2)9-14-12-7-5-4-6-11(12)8-13-3/h4-7,10,13H,8-9H2,1-3H3
• InChIKey: PUPKXKGFKLNZMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(2-methylpropoxy)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[2-(2-methylpropoxy)phenyl]methyl})amine
• Synonyms: (2-Isobutoxyphenyl)-N-methylmethanamine; (2-isobutoxybenzyl)methylamine

Database IDs

• CAS Number: 915921-38-9
• MDL Number: MFCD08691889
• PubChem SID: 160992563
• PubChem CID: 28065531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4507457
• LogD (pH = 7.4): 0.96779877
• Log P: 2.6182265
• Molar Refractivity: 59.5134 cm^3
• Polarizability: 23.605606 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false