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

• ChemBase ID: 242698
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: c1(N(CC)CC)ccc(NCc2ncccc2)cc1
• Canonical SMILES: CCN(c1ccc(cc1)NCc1ccccn1)CC
• InChI: InChI=1S/C16H21N3/c1-3-19(4-2)16-10-8-14(9-11-16)18-13-15-7-5-6-12-17-15/h5-12,18H,3-4,13H2,1-2H3
• InChIKey: VCDRPCGUPSWPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11923386
• PubChem SID: 164298608
• PubChem CID: 39357822

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9200235
• LogD (pH = 7.4): 2.5361757
• Log P: 2.8559563
• Molar Refractivity: 82.1111 cm^3
• Polarizability: 30.539879 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.815

Product Information

• Purity: 95%