3-[(hexyloxy)methyl]aniline

• ChemBase ID: 264466
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1c(N)cccc1COCCCCCC
• Canonical SMILES: CCCCCCOCc1cccc(c1)N
• InChI: InChI=1S/C13H21NO/c1-2-3-4-5-9-15-11-12-7-6-8-13(14)10-12/h6-8,10H,2-5,9,11,14H2,1H3
• InChIKey: UNULCBYHVFGRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(hexyloxy)methyl]aniline
• IUPAC Traditional name: 3-[(hexyloxy)methyl]aniline
• Synonyms: 3-[(hexyloxy)methyl]aniline

Database IDs

• MDL Number: MFCD11196394
• PubChem SID: 164320376
• PubChem CID: 28995611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2107882
• LogD (pH = 7.4): 3.2328444
• Log P: 3.2331328
• Molar Refractivity: 65.4011 cm^3
• Polarizability: 25.067593 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.218

Product Information

• Purity: 95%