bis(pyridin-4-ylmethyl)amine

• ChemBase ID: 15649
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1ccc(cc1)CNCc1ccncc1
• Canonical SMILES: N(Cc1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C12H13N3/c1-5-13-6-2-11(1)9-15-10-12-3-7-14-8-4-12/h1-8,15H,9-10H2
• InChIKey: AUQQZPGNRKTPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: bis(pyridin-4-ylmethyl)amine
• Synonyms: 1-Pyridin-4-yl-N-(pyridin-4-ylmethyl)methanamine; 1-(4-pyridinyl)-N-(4-pyridinylmethyl)methanamine

Database IDs

• CAS Number: 1539-39-5
• MDL Number: MFCD00868302
• PubChem SID: 160978956
• PubChem CID: 68955

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9606631
• LogD (pH = 7.4): -0.275385
• Log P: 0.82072294
• Molar Refractivity: 59.6048 cm^3
• Polarizability: 23.347836 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false