methyl(quinolin-3-ylmethyl)amine

• ChemBase ID: 306735
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: n1c2c(cc(c1)CNC)cccc2
• Canonical SMILES: CNCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C11H12N2/c1-12-7-9-6-10-4-2-3-5-11(10)13-8-9/h2-6,8,12H,7H2,1H3
• InChIKey: BQGLOBVGXNNQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(quinolin-3-ylmethyl)amine; methyl[(quinolin-3-yl)methyl]amine
• IUPAC Traditional name: methyl(quinolin-3-ylmethyl)amine
• Synonyms: N-methyl-1-quinolin-3-ylmethanamine; METHYL-QUINOLIN-3-YLMETHYL-AMINE

Database IDs

• CAS Number: 120739-69-7
• MDL Number: MFCD08572153

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4684223
• LogD (pH = 7.4): -0.2982865
• Log P: 1.6892493
• Molar Refractivity: 53.2273 cm^3
• Polarizability: 22.271967 Å^3
• Polar Surface Area: 24.92 Å^2

PROPERTIES

Product Information

• Purity: 98%