N-{[3-(2-phenoxyethoxy)phenyl]methyl}cyclohexanamine

• ChemBase ID: 29070
• Molecular Formular: C21H27NO2
• Molecular Mass: 325.44458
• Monoisotopic Mass: 325.20417911
• SMILES: N(Cc1cc(OCCOc2ccccc2)ccc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)NCc1cccc(c1)OCCOc1ccccc1
• InChI: InChI=1S/C21H27NO2/c1-3-9-19(10-4-1)22-17-18-8-7-13-21(16-18)24-15-14-23-20-11-5-2-6-12-20/h2,5-8,11-13,16,19,22H,1,3-4,9-10,14-15,17H2
• InChIKey: JSBVGRXAPMZFKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-phenoxyethoxy)phenyl]methyl}cyclohexanamine
• IUPAC Traditional name: N-{[3-(2-phenoxyethoxy)phenyl]methyl}cyclohexanamine
• Synonyms: N-[3-(2-Phenoxyethoxy)benzyl]cyclohexanamine

Database IDs

• MDL Number: MFCD10687707
• PubChem SID: 160992377
• PubChem CID: 28308305

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6010612
• LogD (pH = 7.4): 2.3428278
• Log P: 4.8172436
• Molar Refractivity: 97.3356 cm^3
• Polarizability: 38.678013 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false