methyl(quinolin-5-ylmethyl)amine

• ChemBase ID: 57209
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: c1ccc2c(c1CNC)cccn2
• Canonical SMILES: CNCc1cccc2c1cccn2
• InChI: InChI=1S/C11H12N2/c1-12-8-9-4-2-6-11-10(9)5-3-7-13-11/h2-7,12H,8H2,1H3
• InChIKey: OQWMVUARPULOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(quinolin-5-ylmethyl)amine; methyl[(quinolin-5-yl)methyl]amine
• IUPAC Traditional name: methyl(quinolin-5-ylmethyl)amine
• Synonyms: N-Methyl-1-quinolin-5-ylmethanamine

Database IDs

• CAS Number: 120139-90-4
• MDL Number: MFCD07643184
• PubChem SID: 162061972
• PubChem CID: 4715206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5258422
• LogD (pH = 7.4): -0.7658917
• Log P: 1.6892493
• Molar Refractivity: 53.2273 cm^3
• Polarizability: 22.272354 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%