ethyl({[4-(3-methylbutoxy)phenyl]methyl})amine

• ChemBase ID: 29245
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1(ccc(cc1)CNCC)OCCC(C)C
• Canonical SMILES: CCNCc1ccc(cc1)OCCC(C)C
• InChI: InChI=1S/C14H23NO/c1-4-15-11-13-5-7-14(8-6-13)16-10-9-12(2)3/h5-8,12,15H,4,9-11H2,1-3H3
• InChIKey: DGWNEIVHDCJQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[4-(3-methylbutoxy)phenyl]methyl})amine
• IUPAC Traditional name: ethyl({[4-(3-methylbutoxy)phenyl]methyl})amine
• Synonyms: N-[4-(Isopentyloxy)benzyl]-1-ethanamine

Database IDs

• MDL Number: MFCD10687862
• PubChem SID: 160992552
• PubChem CID: 28308531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14737996
• LogD (pH = 7.4): 1.107553
• Log P: 3.3416495
• Molar Refractivity: 68.94 cm^3
• Polarizability: 27.298422 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false