4-(methylamino)-4-(pyridin-3-yl)butan-1-ol

• ChemBase ID: 173288
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1ccncc1C(CCCO)NC
• Canonical SMILES: OCCCC(c1cccnc1)NC
• InChI: InChI=1S/C10H16N2O/c1-11-10(5-3-7-13)9-4-2-6-12-8-9/h2,4,6,8,10-11,13H,3,5,7H2,1H3
• InChIKey: DAUCYRIVLLXANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)-4-(pyridin-3-yl)butan-1-ol
• IUPAC Traditional name: 4-(methylamino)-4-(pyridin-3-yl)butan-1-ol
• Synonyms: δ-(Methylamino)-3-pyridinebutanol; 4-(N-Methylamino)-4-(3-pyridyl)butane-1-ol

Database IDs

• CAS Number: 59578-64-2
• PubChem SID: 164229198
• PubChem CID: 12259224

CALCULATED PROPERTIES

• Acid pKa: 15.97146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8493364
• LogD (pH = 7.4): -1.517395
• Log P: 0.26090968
• Molar Refractivity: 52.6216 cm^3
• Polarizability: 20.779898 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M286985

A carcinogen intermediate of nitrosamino aldehyde.

REFERENCES

• Hecht, S.S., et al.: Beitraege zur Tabakforschung, 9, 1 (1977)