(pyridin-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase ID: 15648
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1cnc(cc1)CNCc1ccncc1
• Canonical SMILES: n1ccc(cc1)CNCc1ccccn1
• InChI: InChI=1S/C12H13N3/c1-2-6-15-12(3-1)10-14-9-11-4-7-13-8-5-11/h1-8,14H,9-10H2
• InChIKey: AZFSEYMWJVJVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: (pyridin-2-ylmethyl)(pyridin-4-ylmethyl)amine
• Synonyms: (Pyridin-2-ylmethyl)(pyridin-4-ylmethyl)amine; 1-(Pyridin-2-yl)-N-(pyridin-4-ylmethyl)methylamine

Database IDs

• MDL Number: MFCD06801263
• PubChem SID: 160978955
• PubChem CID: 4720000

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1661005
• LogD (pH = 7.4): 0.49357733
• Log P: 0.9021948
• Molar Refractivity: 59.0826 cm^3
• Polarizability: 23.34896 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false