1-(2,3-dimethylphenyl)pyrrolidine

• ChemBase ID: 90101
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: N1(c2c(c(ccc2)C)C)CCCC1
• Canonical SMILES: Cc1c(C)cccc1N1CCCC1
• InChI: InChI=1S/C12H17N/c1-10-6-5-7-12(11(10)2)13-8-3-4-9-13/h5-7H,3-4,8-9H2,1-2H3
• InChIKey: OPHSFWFVNOENHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)pyrrolidine
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)pyrrolidine
• Synonyms: 1-(2,3-Dimethylphenyl)pyrrolidine

Database IDs

• CAS Number: 957065-89-3
• MDL Number: MFCD09878389
• PubChem SID: 162076956
• PubChem CID: 26966997

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2268515
• LogD (pH = 7.4): 3.5088341
• Log P: 3.5139298
• Molar Refractivity: 58.11 cm^3
• Polarizability: 21.672031 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant