N-(pyridin-3-ylmethyl)pyridin-4-amine

• ChemBase ID: 274917
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: n1ccc(NCc2cnccc2)cc1
• Canonical SMILES: n1ccc(cc1)NCc1cccnc1
• InChI: InChI=1S/C11H11N3/c1-2-10(8-13-5-1)9-14-11-3-6-12-7-4-11/h1-8H,9H2,(H,12,14)
• InChIKey: VPXKMWXEJMXJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)pyridin-4-amine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)pyridin-4-amine
• Synonyms: N-(pyridin-3-ylmethyl)pyridin-4-amine

Database IDs

• MDL Number: MFCD11115790
• PubChem SID: 164330827
• PubChem CID: 11615300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32066336
• LogD (pH = 7.4): -0.12589882
• Log P: 0.7351522
• Molar Refractivity: 56.5506 cm^3
• Polarizability: 21.10522 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.067

Product Information

• Purity: 95%