2-(3,4-dimethylphenyl)pyrrolidine

• ChemBase ID: 18970
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: c1(cc(c(cc1)C)C)C1NCCC1
• Canonical SMILES: Cc1ccc(cc1C)C1CCCN1
• InChI: InChI=1S/C12H17N/c1-9-5-6-11(8-10(9)2)12-4-3-7-13-12/h5-6,8,12-13H,3-4,7H2,1-2H3
• InChIKey: UWEGZHRBGMAQHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenyl)pyrrolidine
• IUPAC Traditional name: 2-(3,4-dimethylphenyl)pyrrolidine
• Synonyms: 2-(3,4-dimethylphenyl)pyrrolidine; 2-(3,4-Dimethyl-phenyl)-pyrrolidine

Database IDs

• CAS Number: 881040-12-6
• MDL Number: MFCD05189449
• PubChem SID: 160982277
• PubChem CID: 4715235

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.21386178
• LogD (pH = 7.4): 0.02842517
• Log P: 3.024002
• Molar Refractivity: 56.5996 cm^3
• Polarizability: 22.073977 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.882

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%