methyl[(quinolin-6-yl)methyl]amine

• ChemBase ID: 57212
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: c1(ccc2c(c1)cccn2)CNC
• Canonical SMILES: CNCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C11H12N2/c1-12-8-9-4-5-11-10(7-9)3-2-6-13-11/h2-7,12H,8H2,1H3
• InChIKey: IIPNTNDPIZNFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(quinolin-6-yl)methyl]amine; methyl(quinolin-6-ylmethyl)amine
• IUPAC Traditional name: methyl(quinolin-6-ylmethyl)amine
• Synonyms: N-methyl-N-(quinolin-6-ylmethyl)amine; N-Methyl-1-quinolin-6-ylmethanamine; N-methyl-1-(quinolin-6-yl)methanamine; N-Methyl-N-(quinolin-6-ylmethyl)amine 95%; N-Methyl-1-quinolin-6-ylmethanamine

Database IDs

• CAS Number: 179873-36-0
• MDL Number: MFCD06738897
• PubChem SID: 162061975
• PubChem CID: 6483903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5247315
• LogD (pH = 7.4): -0.5633504
• Log P: 1.6892493
• Molar Refractivity: 53.2273 cm^3
• Polarizability: 22.271576 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C11H12N2

DETAILS

Sigma Aldrich - CBR00241

Other Notes
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