N-{[4-(2-methoxyethoxy)phenyl]methyl}cyclopentanamine

• ChemBase ID: 29264
• Molecular Formular: C15H23NO2
• Molecular Mass: 249.34862
• Monoisotopic Mass: 249.17287898
• SMILES: N(Cc1ccc(cc1)OCCOC)C1CCCC1
• Canonical SMILES: COCCOc1ccc(cc1)CNC1CCCC1
• InChI: InChI=1S/C15H23NO2/c1-17-10-11-18-15-8-6-13(7-9-15)12-16-14-4-2-3-5-14/h6-9,14,16H,2-5,10-12H2,1H3
• InChIKey: DHEJHMMSSDEQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methoxyethoxy)phenyl]methyl}cyclopentanamine
• IUPAC Traditional name: N-{[4-(2-methoxyethoxy)phenyl]methyl}cyclopentanamine
• Synonyms: N-[4-(2-Methoxyethoxy)benzyl]cyclopentanamine

Database IDs

• MDL Number: MFCD10687876
• PubChem SID: 160992571
• PubChem CID: 28308562

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53414476
• LogD (pH = 7.4): 0.21275194
• Log P: 2.6816497
• Molar Refractivity: 73.2259 cm^3
• Polarizability: 29.070498 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false