3,3-dimethyl-1-(pyridin-3-yl)butan-1-amine

• ChemBase ID: 144046
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: CC(C)(C)CC(c1cccnc1)N
• Canonical SMILES: NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C11H18N2/c1-11(2,3)7-10(12)9-5-4-6-13-8-9/h4-6,8,10H,7,12H2,1-3H3
• InChIKey: VLKDKWYBQJERMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(pyridin-3-yl)butan-1-amine
• IUPAC Traditional name: 3,3-dimethyl-1-(pyridin-3-yl)butan-1-amine
• Synonyms: 3,3-Dimethyl-1-(3-pyridinyl)-1-butanamine; 3,3-dimethyl-1-(3-pyridinyl)-1-butanamine

Database IDs

• CAS Number: 959239-41-9
• MDL Number: MFCD09864473
• PubChem SID: 162238263
• PubChem CID: 45490108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1299598
• LogD (pH = 7.4): -0.13238329
• Log P: 1.8520741
• Molar Refractivity: 54.942 cm^3
• Polarizability: 22.036121 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H18N2

DETAILS

Sigma Aldrich - CBR00501

Other Notes
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Legal Information
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