1-N,1-N-dimethyl-4-N-[1-(pyridin-2-yl)ethyl]benzene-1,4-diamine

• ChemBase ID: 246739
• Molecular Formular: C15H19N3
• Molecular Mass: 241.33146
• Monoisotopic Mass: 241.15789762
• SMILES: N(C(c1ncccc1)C)c1ccc(N(C)C)cc1
• Canonical SMILES: CC(c1ccccn1)Nc1ccc(cc1)N(C)C
• InChI: InChI=1S/C15H19N3/c1-12(15-6-4-5-11-16-15)17-13-7-9-14(10-8-13)18(2)3/h4-12,17H,1-3H3
• InChIKey: QUTJNSPVXHAZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dimethyl-4-N-[1-(pyridin-2-yl)ethyl]benzene-1,4-diamine
• IUPAC Traditional name: 1-N,1-N-dimethyl-4-N-[1-(pyridin-2-yl)ethyl]benzene-1,4-diamine
• Synonyms: 1-N,1-N-dimethyl-4-N-[1-(pyridin-2-yl)ethyl]benzene-1,4-diamine

Database IDs

• MDL Number: MFCD12091678
• PubChem SID: 164302649
• PubChem CID: 43616907

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5658208
• LogD (pH = 7.4): 2.6472042
• Log P: 2.7111046
• Molar Refractivity: 77.1078 cm^3
• Polarizability: 28.693502 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.066

Product Information

• Purity: 95%