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

• ChemBase ID: 56270
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: c1cncc(c1)CC(C)N
• Canonical SMILES: CC(Cc1cccnc1)N
• InChI: InChI=1S/C8H12N2/c1-7(9)5-8-3-2-4-10-6-8/h2-4,6-7H,5,9H2,1H3
• InChIKey: PUEWSNLDTZQXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)propan-2-amine
• IUPAC Traditional name: 1-(pyridin-3-yl)propan-2-amine
• Synonyms: (1-Methyl-2-pyridin-3-ylethyl)amine; 1-METHYL-2-PYRIDIN-3-YL-ETHYLAMINE

Database IDs

• CAS Number: 71271-61-9
• MDL Number: MFCD06408744
• PubChem SID: 162061033
• PubChem CID: 4712458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4372735
• LogD (pH = 7.4): -1.8241034
• Log P: 0.5865781
• Molar Refractivity: 41.5483 cm^3
• Polarizability: 16.419811 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%