1-(pyridin-3-yl)butane-1,4-diamine

• ChemBase ID: 73408
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1cc(ccc1)C(N)CCCN
• Canonical SMILES: NCCCC(c1cccnc1)N
• InChI: InChI=1S/C9H15N3/c10-5-1-4-9(11)8-3-2-6-12-7-8/h2-3,6-7,9H,1,4-5,10-11H2
• InChIKey: LGHCAIYBGGPNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)butane-1,4-diamine
• IUPAC Traditional name: 1-(pyridin-3-yl)butane-1,4-diamine
• Synonyms: 3-(1,4-Diaminobut-1-yl)pyridine; 1-Pyridin-3-ylbutane-1,4-diamine

Database IDs

• CAS Number: 374064-04-7
• MDL Number: MFCD06245343
• PubChem SID: 162038328
• PubChem CID: 2771635

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.285272
• LogD (pH = 7.4): -4.872377
• Log P: -0.2785525
• Molar Refractivity: 49.5045 cm^3
• Polarizability: 19.863005 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Flammable