butyl({[4-(2-methylpropoxy)phenyl]methyl})amine

• ChemBase ID: 29046
• Molecular Formular: C15H25NO
• Molecular Mass: 235.3651
• Monoisotopic Mass: 235.19361443
• SMILES: O(c1ccc(cc1)CNCCCC)CC(C)C
• Canonical SMILES: CCCCNCc1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C15H25NO/c1-4-5-10-16-11-14-6-8-15(9-7-14)17-12-13(2)3/h6-9,13,16H,4-5,10-12H2,1-3H3
• InChIKey: IOZHGVDKRSBBGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl({[4-(2-methylpropoxy)phenyl]methyl})amine
• IUPAC Traditional name: butyl({[4-(2-methylpropoxy)phenyl]methyl})amine
• Synonyms: N-(4-Isobutoxybenzyl)-1-butanamine

Database IDs

• MDL Number: MFCD10687687
• PubChem SID: 160992353
• PubChem CID: 28308231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7337543
• LogD (pH = 7.4): 1.5679418
• Log P: 3.9421256
• Molar Refractivity: 73.387 cm^3
• Polarizability: 29.145033 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false