methyl[4-(pyridin-3-yl)butyl]amine

• ChemBase ID: 174199
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: c1ccncc1CCCCNC
• Canonical SMILES: CNCCCCc1cccnc1
• InChI: InChI=1S/C10H16N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h4,6,8-9,11H,2-3,5,7H2,1H3
• InChIKey: UZEWTSSWPCYGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[4-(pyridin-3-yl)butyl]amine
• IUPAC Traditional name: methyl[4-(pyridin-3-yl)butyl]amine
• Synonyms: Metanicotine Dihydrochloride, Dihydrometanicotine Dihydrochloride; N-Methyl-3-pyridinebutanamine Dihydrochloride

Database IDs

• PubChem SID: 164230109
• PubChem CID: 253226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0268207
• LogD (pH = 7.4): -1.4034646
• Log P: 1.4917208
• Molar Refractivity: 51.1061 cm^3
• Polarizability: 20.11365 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 114-116°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M325942

An metabolite of nicotine.