1-N-[2-(pyridin-2-yl)ethyl]benzene-1,2-diamine

• ChemBase ID: 234909
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: n1c(CCNc2c(N)cccc2)cccc1
• Canonical SMILES: Nc1ccccc1NCCc1ccccn1
• InChI: InChI=1S/C13H15N3/c14-12-6-1-2-7-13(12)16-10-8-11-5-3-4-9-15-11/h1-7,9,16H,8,10,14H2
• InChIKey: NIDHVLJWXQSUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[2-(pyridin-2-yl)ethyl]benzene-1,2-diamine
• IUPAC Traditional name: 1-N-[2-(pyridin-2-yl)ethyl]benzene-1,2-diamine
• Synonyms: 1-N-[2-(pyridin-2-yl)ethyl]benzene-1,2-diamine

Database IDs

• MDL Number: MFCD11186873
• PubChem SID: 164290819
• PubChem CID: 28902079

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0809438
• LogD (pH = 7.4): 1.4362516
• Log P: 1.4423833
• Molar Refractivity: 67.5851 cm^3
• Polarizability: 24.92898 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.014

Product Information

• Purity: 95%