2-[4-(propan-2-yl)phenyl]pyrrolidine

• ChemBase ID: 244214
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: N1C(c2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)C1CCCN1)C
• InChI: InChI=1S/C13H19N/c1-10(2)11-5-7-12(8-6-11)13-4-3-9-14-13/h5-8,10,13-14H,3-4,9H2,1-2H3
• InChIKey: ZYXHXFDDXNHWHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenyl]pyrrolidine
• IUPAC Traditional name: 2-(4-isopropylphenyl)pyrrolidine
• Synonyms: 2-[4-(propan-2-yl)phenyl]pyrrolidine

Database IDs

• MDL Number: MFCD05189447
• PubChem SID: 164300124
• PubChem CID: 4715220

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.004785189
• LogD (pH = 7.4): 0.267904
• Log P: 3.2421684
• Molar Refractivity: 60.708 cm^3
• Polarizability: 24.001055 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.361

Product Information

• Purity: 95%