1-(pyrrolidin-3-yl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 248096
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: N1(c2c(CCC1)cccc2)C1CCNC1
• Canonical SMILES: C1NCC(C1)N1CCCc2c1cccc2
• InChI: InChI=1S/C13H18N2/c1-2-6-13-11(4-1)5-3-9-15(13)12-7-8-14-10-12/h1-2,4,6,12,14H,3,5,7-10H2
• InChIKey: CAMDWIRSSVRHNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-3-yl)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 1-(pyrrolidin-3-yl)-3,4-dihydro-2H-quinoline
• Synonyms: 1-(pyrrolidin-3-yl)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD16709534
• PubChem SID: 164304006
• PubChem CID: 56831623

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0845454
• LogD (pH = 7.4): -0.6958273
• Log P: 2.1495452
• Molar Refractivity: 63.6882 cm^3
• Polarizability: 24.376598 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.368

Product Information

• Purity: 95%