3-[(cyclohexyloxy)methyl]-2-methylaniline

• ChemBase ID: 236051
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: c1(c(COC2CCCCC2)cccc1N)C
• Canonical SMILES: Cc1c(COC2CCCCC2)cccc1N
• InChI: InChI=1S/C14H21NO/c1-11-12(6-5-9-14(11)15)10-16-13-7-3-2-4-8-13/h5-6,9,13H,2-4,7-8,10,15H2,1H3
• InChIKey: CXRFNOXOWFLTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclohexyloxy)methyl]-2-methylaniline
• IUPAC Traditional name: 3-[(cyclohexyloxy)methyl]-2-methylaniline
• Synonyms: 3-[(cyclohexyloxy)methyl]-2-methylaniline

Database IDs

• MDL Number: MFCD12186470
• PubChem SID: 164291961
• PubChem CID: 43509267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3143816
• LogD (pH = 7.4): 3.3325517
• Log P: 3.3327885
• Molar Refractivity: 68.3809 cm^3
• Polarizability: 26.096766 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 3.003

Product Information

• Purity: 95%