[(2-butoxyphenyl)methyl](tert-butyl)amine

• ChemBase ID: 29001
• Molecular Formular: C15H25NO
• Molecular Mass: 235.3651
• Monoisotopic Mass: 235.19361443
• SMILES: c1(CNC(C)(C)C)c(OCCCC)cccc1
• Canonical SMILES: CCCCOc1ccccc1CNC(C)(C)C
• InChI: InChI=1S/C15H25NO/c1-5-6-11-17-14-10-8-7-9-13(14)12-16-15(2,3)4/h7-10,16H,5-6,11-12H2,1-4H3
• InChIKey: AATUTYUWKULLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-butoxyphenyl)methyl](tert-butyl)amine
• IUPAC Traditional name: [(2-butoxyphenyl)methyl](tert-butyl)amine
• Synonyms: N-(2-Butoxybenzyl)-2-methyl-2-propanamine

Database IDs

• MDL Number: MFCD10687656
• PubChem SID: 160992308
• PubChem CID: 28308170

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6141973
• LogD (pH = 7.4): 1.858714
• Log P: 3.751782
• Molar Refractivity: 73.4484 cm^3
• Polarizability: 29.145294 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false