N-(2-aminoethyl)pyridin-4-amine

• ChemBase ID: 261158
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: n1ccc(NCCN)cc1
• Canonical SMILES: NCCNc1ccncc1
• InChI: InChI=1S/C7H11N3/c8-3-6-10-7-1-4-9-5-2-7/h1-2,4-5H,3,6,8H2,(H,9,10)
• InChIKey: HWVWEGOXLGPYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)pyridin-4-amine
• IUPAC Traditional name: N-(2-aminoethyl)pyridin-4-amine
• Synonyms: N-(2-aminoethyl)pyridin-4-amine

Database IDs

• MDL Number: MFCD08437503
• PubChem SID: 164317068
• PubChem CID: 14834209

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.5508604
• LogD (pH = 7.4): -3.59257
• Log P: -0.5686323
• Molar Refractivity: 42.0447 cm^3
• Polarizability: 15.775982 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.426

Product Information

• Purity: 95%