1-N,1-N-dimethyl-4-N-(quinolin-2-ylmethyl)benzene-1,4-diamine

• ChemBase ID: 245405
• Molecular Formular: C18H19N3
• Molecular Mass: 277.36356
• Monoisotopic Mass: 277.15789762
• SMILES: n1c2c(ccc1CNc1ccc(N(C)C)cc1)cccc2
• Canonical SMILES: CN(c1ccc(cc1)NCc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C18H19N3/c1-21(2)17-11-9-15(10-12-17)19-13-16-8-7-14-5-3-4-6-18(14)20-16/h3-12,19H,13H2,1-2H3
• InChIKey: HUYRIZGNPRHFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13685085
• PubChem SID: 164301315
• PubChem CID: 43408347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.370677
• LogD (pH = 7.4): 3.4519272
• Log P: 3.5176675
• Molar Refractivity: 88.6921 cm^3
• Polarizability: 34.447834 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.141

Product Information

• Purity: 95%