{[4-(hexyloxy)phenyl]methyl}(propan-2-yl)amine

• ChemBase ID: 29116
• Molecular Formular: C16H27NO
• Molecular Mass: 249.39168
• Monoisotopic Mass: 249.20926449
• SMILES: N(Cc1ccc(cc1)OCCCCCC)C(C)C
• Canonical SMILES: CCCCCCOc1ccc(cc1)CNC(C)C
• InChI: InChI=1S/C16H27NO/c1-4-5-6-7-12-18-16-10-8-15(9-11-16)13-17-14(2)3/h8-11,14,17H,4-7,12-13H2,1-3H3
• InChIKey: GKAHHXXTWYHPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(hexyloxy)phenyl]methyl}(propan-2-yl)amine
• IUPAC Traditional name: {[4-(hexyloxy)phenyl]methyl}(isopropyl)amine
• Synonyms: N-[4-(Hexyloxy)benzyl]-2-propanamine

Database IDs

• MDL Number: MFCD10687745
• PubChem SID: 160992423
• PubChem CID: 28308362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1577933
• LogD (pH = 7.4): 2.0490437
• Log P: 4.3603425
• Molar Refractivity: 78.0122 cm^3
• Polarizability: 30.991716 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false