4-(cyclohexylmethoxy)-3-methylaniline

• ChemBase ID: 20327
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: c1(c(OCC2CCCCC2)ccc(c1)N)C
• Canonical SMILES: Nc1ccc(c(c1)C)OCC1CCCCC1
• InChI: InChI=1S/C14H21NO/c1-11-9-13(15)7-8-14(11)16-10-12-5-3-2-4-6-12/h7-9,12H,2-6,10,15H2,1H3
• InChIKey: VZQHNHQCUSXTPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohexylmethoxy)-3-methylaniline
• IUPAC Traditional name: 4-(cyclohexylmethoxy)-3-methylaniline
• Synonyms: 4-(Cyclohexylmethoxy)-3-methylaniline

Database IDs

• MDL Number: MFCD08687501
• PubChem SID: 160983634
• PubChem CID: 26189991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3796968
• LogD (pH = 7.4): 3.6104374
• Log P: 3.6143532
• Molar Refractivity: 68.0078 cm^3
• Polarizability: 26.085775 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false