3-(8-methylquinolin-3-yl)prop-2-yn-1-amine

• ChemBase ID: 276896
• Molecular Formular: C13H12N2
• Molecular Mass: 196.24778
• Monoisotopic Mass: 196.10004839
• SMILES: n1c2c(cc(C#CCN)c1)cccc2C
• Canonical SMILES: NCC#Cc1cnc2c(c1)cccc2C
• InChI: InChI=1S/C13H12N2/c1-10-4-2-6-12-8-11(5-3-7-14)9-15-13(10)12/h2,4,6,8-9H,7,14H2,1H3
• InChIKey: LRNUXMAUNKCMAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(8-methylquinolin-3-yl)prop-2-yn-1-amine
• IUPAC Traditional name: 3-(8-methylquinolin-3-yl)prop-2-yn-1-amine
• Synonyms: 3-(8-methylquinolin-3-yl)prop-2-yn-1-amine

Database IDs

• MDL Number: MFCD19382329
• PubChem SID: 164332806
• PubChem CID: 54594412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.48766106
• LogD (pH = 7.4): 1.0936248
• Log P: 2.2439344
• Molar Refractivity: 59.1258 cm^3
• Polarizability: 24.761482 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.44

Product Information

• Purity: 95%