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

• ChemBase ID: 248089
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: N1(c2c(CC(C1)C)cccc2)C1CCNC1
• Canonical SMILES: CC1CN(C2CNCC2)c2c(C1)cccc2
• InChI: InChI=1S/C14H20N2/c1-11-8-12-4-2-3-5-14(12)16(10-11)13-6-7-15-9-13/h2-5,11,13,15H,6-10H2,1H3
• InChIKey: XVHNUQIVAVFLQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18359502
• PubChem SID: 164303999
• PubChem CID: 63503983

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7196308
• LogD (pH = 7.4): -0.3305484
• Log P: 2.514518
• Molar Refractivity: 68.1598 cm^3
• Polarizability: 26.222752 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.886

Product Information

• Purity: 95%