3,3-dimethylpyrrolidine

• ChemBase ID: 284310
• Molecular Formular: C6H13N
• Molecular Mass: 99.17412
• Monoisotopic Mass: 99.10479942
• SMILES: N1CC(CC1)(C)C
• Canonical SMILES: CC1(C)CNCC1
• InChI: InChI=1S/C6H13N/c1-6(2)3-4-7-5-6/h7H,3-5H2,1-2H3
• InChIKey: XBQNZPDIRJPFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylpyrrolidine
• IUPAC Traditional name: 3,3-dimethylpyrrolidine
• Synonyms: 3,3-dimethylpyrrolidine

Database IDs

• CAS Number: 3437-30-7
• MDL Number: MFCD09864370
• PubChem SID: 180669841
• PubChem CID: 14949211

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2849655
• LogD (pH = 7.4): -2.2022493
• Log P: 0.9558927
• Molar Refractivity: 31.1041 cm^3
• Polarizability: 12.598926 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.414

Product Information

• Purity: 95%; 98%