N-[(2-propoxyphenyl)methyl]cyclohexanamine

• ChemBase ID: 29068
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: c1(CNC2CCCCC2)c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1CNC1CCCCC1
• InChI: InChI=1S/C16H25NO/c1-2-12-18-16-11-7-6-8-14(16)13-17-15-9-4-3-5-10-15/h6-8,11,15,17H,2-5,9-10,12-13H2,1H3
• InChIKey: JDWPWMMGCHXLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-propoxyphenyl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(2-propoxyphenyl)methyl]cyclohexanamine
• Synonyms: N-(2-Propoxybenzyl)cyclohexanamine

Database IDs

• MDL Number: MFCD10687705
• PubChem SID: 160992375
• PubChem CID: 28308299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8779815
• LogD (pH = 7.4): 1.9643861
• Log P: 4.052524
• Molar Refractivity: 76.056 cm^3
• Polarizability: 30.251392 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false