tert-butyl({[4-(pentyloxy)phenyl]methyl})amine

• ChemBase ID: 29000
• Molecular Formular: C16H27NO
• Molecular Mass: 249.39168
• Monoisotopic Mass: 249.20926449
• SMILES: N(C(C)(C)C)Cc1ccc(cc1)OCCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)CNC(C)(C)C
• InChI: InChI=1S/C16H27NO/c1-5-6-7-12-18-15-10-8-14(9-11-15)13-17-16(2,3)4/h8-11,17H,5-7,12-13H2,1-4H3
• InChIKey: WAODAQFHVVMIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl({[4-(pentyloxy)phenyl]methyl})amine
• IUPAC Traditional name: tert-butyl({[4-(pentyloxy)phenyl]methyl})amine
• Synonyms: 2-Methyl-N-[4-(pentyloxy)benzyl]-2-propanamine

Database IDs

• MDL Number: MFCD10687655
• PubChem SID: 160992307
• PubChem CID: 28308168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98641336
• LogD (pH = 7.4): 1.8037183
• Log P: 4.1963506
• Molar Refractivity: 78.0494 cm^3
• Polarizability: 30.991714 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