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

• ChemBase ID: 29266
• Molecular Formular: C20H25NO
• Molecular Mass: 295.4186
• Monoisotopic Mass: 295.19361443
• SMILES: c1(CNC2CCCC2)c(OCCc2ccccc2)cccc1
• Canonical SMILES: C1CCC(C1)NCc1ccccc1OCCc1ccccc1
• InChI: InChI=1S/C20H25NO/c1-2-8-17(9-3-1)14-15-22-20-13-7-4-10-18(20)16-21-19-11-5-6-12-19/h1-4,7-10,13,19,21H,5-6,11-12,14-16H2
• InChIKey: RMSGYNUOSKXZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-phenylethoxy)phenyl]methyl}cyclopentanamine
• IUPAC Traditional name: N-{[2-(2-phenylethoxy)phenyl]methyl}cyclopentanamine
• Synonyms: N-[2-(Phenethyloxy)benzyl]cyclopentanamine

Database IDs

• MDL Number: MFCD10687878
• PubChem SID: 160992573
• PubChem CID: 28308566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5812283
• LogD (pH = 7.4): 2.7363756
• Log P: 4.74176
• Molar Refractivity: 91.55 cm^3
• Polarizability: 36.113228 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false