1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine

• ChemBase ID: 264483
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1c(CNc2ccc(N)cc2)cccc1
• Canonical SMILES: Nc1ccc(cc1)NCc1ccccn1
• InChI: InChI=1S/C12H13N3/c13-10-4-6-11(7-5-10)15-9-12-3-1-2-8-14-12/h1-8,15H,9,13H2
• InChIKey: CGHHNVFGMJCVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine
• Synonyms: 1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine

Database IDs

• MDL Number: MFCD10694711
• PubChem SID: 164320393
• PubChem CID: 21974910

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67937195
• LogD (pH = 7.4): 1.1929277
• Log P: 1.2053705
• Molar Refractivity: 62.8857 cm^3
• Polarizability: 23.157705 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.365

Product Information

• Purity: 95%