ethyl(pyridin-3-ylmethyl)amine

• ChemBase ID: 61471
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: n1cc(CNCC)ccc1
• Canonical SMILES: CCNCc1cccnc1
• InChI: InChI=1S/C8H12N2/c1-2-9-6-8-4-3-5-10-7-8/h3-5,7,9H,2,6H2,1H3
• InChIKey: SGROJTFSHJVVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: N-ethyl-3-pyridylmethylamine
• Synonyms: N-(3-pyridinylmethyl)ethanamine; N-(Pyridin-3-ylmethyl)ethanamine

Database IDs

• CAS Number: 3000-75-7
• MDL Number: MFCD04557869
• PubChem SID: 162027212
• PubChem CID: 4716480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4680274
• LogD (pH = 7.4): -1.2206017
• Log P: 0.6707302
• Molar Refractivity: 41.8977 cm^3
• Polarizability: 16.4967 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false