2-(2-methylpropyl)pyrrolidine hydrochloride

• ChemBase ID: 76078
• Molecular Formular: C8H18ClN
• Molecular Mass: 163.68822
• Monoisotopic Mass: 163.11277726
• SMILES: N1C(CC(C)C)CCC1.Cl
• Canonical SMILES: CC(CC1CCCN1)C.Cl
• InChI: InChI=1S/C8H17N.ClH/c1-7(2)6-8-4-3-5-9-8;/h7-9H,3-6H2,1-2H3;1H
• InChIKey: HUHKYHBVDCWROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 2-(2-methylpropyl)pyrrolidine hydrochloride
• Synonyms: 2-(2-methylpropyl)pyrrolidine hydrochloride; 2-(2-Methylpropyl)pyrrolidine hydrochloride; 2-Isobutylpyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD03840008
• PubChem SID: 162040996
• PubChem CID: 17749743

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3576887
• LogD (pH = 7.4): -1.3040442
• Log P: 1.8836042
• Molar Refractivity: 40.3268 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.352

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%