[(2-chlorophenyl)methyl](ethyl)[(2S)-pyrrolidin-2-ylmethyl]amine

• ChemBase ID: 562319
• Molecular Formular: C14H21ClN2
• Molecular Mass: 252.78294
• Monoisotopic Mass: 252.13932636
• SMILES: c1(CN(C[C@H]2NCCC2)CC)c(Cl)cccc1
• Canonical SMILES: CCN(Cc1ccccc1Cl)C[C@@H]1CCCN1
• InChI: InChI=1S/C14H21ClN2/c1-2-17(11-13-7-5-9-16-13)10-12-6-3-4-8-14(12)15/h3-4,6,8,13,16H,2,5,7,9-11H2,1H3/t13-/m0/s1
• InChIKey: AANCKFUNMLPWDP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl](ethyl)[(2S)-pyrrolidin-2-ylmethyl]amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl](ethyl)[(2S)-pyrrolidin-2-ylmethyl]amine
• Synonyms: (2-chlorobenzyl)ethyl[(2S*)-2-pyrrolidinylmethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6594095
• LogD (pH = 7.4): -0.09196218
• Log P: 2.9766564
• Molar Refractivity: 74.0897 cm^3
• Polarizability: 29.25681 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.75
• LOG S: -3.24
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5