N-[(2-chlorophenyl)methyl]cyclopentanamine

• ChemBase ID: 270631
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: c1(CNC2CCCC2)c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CNC1CCCC1
• InChI: InChI=1S/C12H16ClN/c13-12-8-4-1-5-10(12)9-14-11-6-2-3-7-11/h1,4-5,8,11,14H,2-3,6-7,9H2
• InChIKey: YCUQBQVCEWRARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]cyclopentanamine
• Synonyms: N-[(2-chlorophenyl)methyl]cyclopentanamine

Database IDs

• MDL Number: MFCD07407526
• PubChem SID: 164326541
• PubChem CID: 3628779

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.37341568
• LogD (pH = 7.4): 1.6816732
• Log P: 3.4903412
• Molar Refractivity: 60.524 cm^3
• Polarizability: 24.043358 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.695

Product Information

• Purity: 95%