3-(2-methylphenyl)-2,5-dihydro-1H-pyrrole hydrochloride

• ChemBase ID: 246400
• Molecular Formular: C11H14ClN
• Molecular Mass: 195.68856
• Monoisotopic Mass: 195.08147713
• SMILES: C1(=CCNC1)c1c(C)cccc1.Cl
• Canonical SMILES: Cc1ccccc1C1=CCNC1.Cl
• InChI: InChI=1S/C11H13N.ClH/c1-9-4-2-3-5-11(9)10-6-7-12-8-10;/h2-6,12H,7-8H2,1H3;1H
• InChIKey: SQHLWPYTIQUWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-2,5-dihydro-1H-pyrrole hydrochloride
• IUPAC Traditional name: 3-(2-methylphenyl)-2,5-dihydro-1H-pyrrole hydrochloride
• Synonyms: 3-(2-methylphenyl)-2,5-dihydro-1H-pyrrole hydrochloride

Database IDs

• MDL Number: MFCD23144297
• PubChem SID: 164302310
• PubChem CID: 71757976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0364729
• LogD (pH = 7.4): -0.50723296
• Log P: 2.1921322
• Molar Refractivity: 52.4612 cm^3
• Polarizability: 20.158846 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.329

Product Information

• Purity: 95%