6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 238282
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: N1(Cc2cc3c(NCCC3)cc2)CCCC1
• Canonical SMILES: C1CCN(C1)Cc1ccc2c(c1)CCCN2
• InChI: InChI=1S/C14H20N2/c1-2-9-16(8-1)11-12-5-6-14-13(10-12)4-3-7-15-14/h5-6,10,15H,1-4,7-9,11H2
• InChIKey: CUPZZYBYKGACPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroquinoline
• Synonyms: 6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD11169592
• PubChem SID: 164294192
• PubChem CID: 28776107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0853764
• LogD (pH = 7.4): 0.30889025
• Log P: 2.2776754
• Molar Refractivity: 70.2461 cm^3
• Polarizability: 26.218977 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.653

Product Information

• Purity: 95%