N-[(4-ethoxyphenyl)methyl]cyclohexanamine

• ChemBase ID: 14478
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: c1(CNC2CCCCC2)ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CNC1CCCCC1
• InChI: InChI=1S/C15H23NO/c1-2-17-15-10-8-13(9-11-15)12-16-14-6-4-3-5-7-14/h8-11,14,16H,2-7,12H2,1H3
• InChIKey: LLXVUOPWPFJRCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethoxyphenyl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(4-ethoxyphenyl)methyl]cyclohexanamine
• Synonyms: Cyclohexyl-(4-ethoxy-benzyl)-amine

Database IDs

• MDL Number: MFCD02579199
• PubChem SID: 160977785
• PubChem CID: 787362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31014115
• LogD (pH = 7.4): 0.99967426
• Log P: 3.5300019
• Molar Refractivity: 71.532 cm^3
• Polarizability: 28.404781 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false