3-(chloromethyl)-1-ethylpyrrolidine hydrochloride

• ChemBase ID: 71596
• Molecular Formular: C7H15Cl2N
• Molecular Mass: 184.1067
• Monoisotopic Mass: 183.05815485
• SMILES: N1(CC(CC1)CCl)CC.Cl
• Canonical SMILES: ClCC1CCN(C1)CC.Cl
• InChI: InChI=1S/C7H14ClN.ClH/c1-2-9-4-3-7(5-8)6-9;/h7H,2-6H2,1H3;1H
• InChIKey: XRRZNNNNKRHXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-ethylpyrrolidine hydrochloride
• IUPAC Traditional name: 3-(chloromethyl)-1-ethylpyrrolidine hydrochloride
• Synonyms: 3-(Chloromethyl)-1-ethylpyrrolidine hydrochloride

Database IDs

• CAS Number: 98338-34-2
• MDL Number: MFCD09864584
• PubChem SID: 162037088
• PubChem CID: 71299240

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.057053
• LogD (pH = 7.4): -0.6460718
• Log P: 1.2772176
• Molar Refractivity: 41.6302 cm^3
• Polarizability: 16.235369 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT