[2-(hexyloxy)-4-methylphenyl]methanamine

• ChemBase ID: 236837
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1(c(ccc(c1)C)CN)OCCCCCC
• Canonical SMILES: CCCCCCOc1cc(C)ccc1CN
• InChI: InChI=1S/C14H23NO/c1-3-4-5-6-9-16-14-10-12(2)7-8-13(14)11-15/h7-8,10H,3-6,9,11,15H2,1-2H3
• InChIKey: MEHXJAQIRHGYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(hexyloxy)-4-methylphenyl]methanamine
• IUPAC Traditional name: [2-(hexyloxy)-4-methylphenyl]methanamine
• Synonyms: [2-(hexyloxy)-4-methylphenyl]methanamine

Database IDs

• MDL Number: MFCD16731732
• PubChem SID: 164292747
• PubChem CID: 62307475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7621007
• LogD (pH = 7.4): 2.072882
• Log P: 3.6678007
• Molar Refractivity: 69.1114 cm^3
• Polarizability: 27.218447 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.157

Product Information

• Purity: 95%