N-[2-(4-fluorophenoxy)ethyl]-N-methylazepan-4-amine

• ChemBase ID: 61977
• Molecular Formular: C15H23FN2O
• Molecular Mass: 266.3543232
• Monoisotopic Mass: 266.17944159
• SMILES: N1CCC(N(CCOc2ccc(F)cc2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCCN(C1CCNCCC1)C
• InChI: InChI=1S/C15H23FN2O/c1-18(14-3-2-9-17-10-8-14)11-12-19-15-6-4-13(16)5-7-15/h4-7,14,17H,2-3,8-12H2,1H3
• InChIKey: CUNVSYOKGFWYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenoxy)ethyl]-N-methylazepan-4-amine
• IUPAC Traditional name: N-[2-(4-fluorophenoxy)ethyl]-N-methylazepan-4-amine
• Synonyms: Azepan-4-yl-[2-(4-fluoro-phenoxy)-ethyl]-methyl-amine

Database IDs

• MDL Number: MFCD18381461
• PubChem SID: 162027716
• PubChem CID: 66509724

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6760283
• LogD (pH = 7.4): -1.5960733
• Log P: 2.138042
• Molar Refractivity: 75.5577 cm^3
• Polarizability: 29.551336 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false