1-(4-methylpyridin-3-yl)ethan-1-amine

• ChemBase ID: 246274
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: c1(c(ccnc1)C)C(N)C
• Canonical SMILES: CC(c1cnccc1C)N
• InChI: InChI=1S/C8H12N2/c1-6-3-4-10-5-8(6)7(2)9/h3-5,7H,9H2,1-2H3
• InChIKey: IZVNSBQUTJTRTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpyridin-3-yl)ethan-1-amine
• IUPAC Traditional name: 1-(4-methylpyridin-3-yl)ethanamine
• Synonyms: 1-(4-methylpyridin-3-yl)ethanamine; 1-(4-methylpyridin-3-yl)ethan-1-amine

Database IDs

• CAS Number: 1060805-01-7
• MDL Number: MFCD13189155
• PubChem SID: 164302184
• PubChem CID: 64988869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1775413
• LogD (pH = 7.4): -1.1575906
• Log P: 0.81133825
• Molar Refractivity: 41.8345 cm^3
• Polarizability: 16.415236 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.355

Product Information

• Purity: 95%; 98%