2-methyl-1-(pyridin-3-yl)propan-1-amine dihydrochloride

• ChemBase ID: 143872
• Molecular Formular: C9H16Cl2N2
• Molecular Mass: 223.14274
• Monoisotopic Mass: 222.06905388
• SMILES: CC(C)C(c1cccnc1)N.Cl.Cl
• Canonical SMILES: CC(C(c1cccnc1)N)C.Cl.Cl
• InChI: InChI=1S/C9H14N2.2ClH/c1-7(2)9(10)8-4-3-5-11-6-8;;/h3-7,9H,10H2,1-2H3;2*1H
• InChIKey: HRPFEVDYCALKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(pyridin-3-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 2-methyl-1-(pyridin-3-yl)propan-1-amine dihydrochloride
• Synonyms: 2-Methyl-1-(3-pyridinyl)-1-propanamine dihydrochloride

Database IDs

• MDL Number: MFCD09864466
• PubChem SID: 162238089
• PubChem CID: 47000787

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8055274
• LogD (pH = 7.4): -0.87414163
• Log P: 1.185412
• Molar Refractivity: 45.7889 cm^3
• Polarizability: 18.342764 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H16Cl2N2

DETAILS

Sigma Aldrich - CBR00667

Other Notes
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Legal Information
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