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

• ChemBase ID: 29045
• Molecular Formular: C17H29NO
• Molecular Mass: 263.41826
• Monoisotopic Mass: 263.22491455
• SMILES: c1(ccc(cc1)CNCCCC)OCCCCCC
• Canonical SMILES: CCCCCCOc1ccc(cc1)CNCCCC
• InChI: InChI=1S/C17H29NO/c1-3-5-7-8-14-19-17-11-9-16(10-12-17)15-18-13-6-4-2/h9-12,18H,3-8,13-15H2,1-2H3
• InChIKey: JYVRWKGDBCVPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl({[4-(hexyloxy)phenyl]methyl})amine
• IUPAC Traditional name: butyl({[4-(hexyloxy)phenyl]methyl})amine
• Synonyms: N-[4-(Hexyloxy)benzyl]-1-butanamine

Database IDs

• MDL Number: MFCD10687686
• PubChem SID: 160992352
• PubChem CID: 28308229

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.702477
• LogD (pH = 7.4): 2.5365531
• Log P: 4.9108586
• Molar Refractivity: 82.7184 cm^3
• Polarizability: 32.83843 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false