1-(pyridin-2-yl)butane-1,4-diamine

• ChemBase ID: 73409
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1ccccc1C(N)CCCN
• Canonical SMILES: NCCCC(c1ccccn1)N
• InChI: InChI=1S/C9H15N3/c10-6-3-4-8(11)9-5-1-2-7-12-9/h1-2,5,7-8H,3-4,6,10-11H2
• InChIKey: JPEKECSPVXJPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)butane-1,4-diamine
• IUPAC Traditional name: 1-(pyridin-2-yl)butane-1,4-diamine
• Synonyms: 2-(1,4-Diaminobut-1-yl)pyridine; 1-Pyridin-2-ylbutane-1,4-diamine

Database IDs

• CAS Number: 374064-05-8
• MDL Number: MFCD06245344
• PubChem SID: 162038329
• PubChem CID: 2771636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.9168973
• LogD (pH = 7.4): -4.0609026
• Log P: -0.044891395
• Molar Refractivity: 49.0574 cm^3
• Polarizability: 19.863941 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