5-(2-phenylethyl)-3,4-dihydro-2H-pyrrole

• ChemBase ID: 176478
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: C1CCC(=N1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCC1=NCCC1
• InChI: InChI=1S/C12H15N/c1-2-5-11(6-3-1)8-9-12-7-4-10-13-12/h1-3,5-6H,4,7-10H2
• InChIKey: LMOCCHAUIOQNBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylethyl)-3,4-dihydro-2H-pyrrole
• IUPAC Traditional name: 2-(2-phenylethyl)-4,5-dihydro-3H-pyrrole
• Synonyms: 3,4-Dihydro-5-(2-phenylethyl)-2H-pyrrole; 2-(2-Phenylethyl)-1-pyrroline; 2-(2-Phenethyl)-1-pyrroline

Database IDs

• CAS Number: 106366-23-8
• PubChem SID: 164232388
• PubChem CID: 10954004

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5459132
• LogD (pH = 7.4): 2.2779052
• Log P: 2.8485289
• Molar Refractivity: 55.3668 cm^3
• Polarizability: 21.341349 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Brown Oil