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

• ChemBase ID: 14773
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: c1(NCc2ccncc2)ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)NCc1ccncc1)C
• InChI: InChI=1S/C14H17N3/c1-17(2)14-5-3-13(4-6-14)16-11-12-7-9-15-10-8-12/h3-10,16H,11H2,1-2H3
• InChIKey: NVYVQHZMKZXTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04585452
• PubChem SID: 160978080
• PubChem CID: 964808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7745522
• LogD (pH = 7.4): 1.9877751
• Log P: 2.0608685
• Molar Refractivity: 73.1361 cm^3
• Polarizability: 26.846851 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false