[2-(4-methyl-1,4-diazepan-1-yl)quinolin-3-yl]methanol

• ChemBase ID: 258969
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c1(nc2c(cc1CO)cccc2)N1CCN(CCC1)C
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCCN(CC1)C
• InChI: InChI=1S/C16H21N3O/c1-18-7-4-8-19(10-9-18)16-14(12-20)11-13-5-2-3-6-15(13)17-16/h2-3,5-6,11,20H,4,7-10,12H2,1H3
• InChIKey: YMTPCEDQQBSKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methyl-1,4-diazepan-1-yl)quinolin-3-yl]methanol
• IUPAC Traditional name: [2-(4-methyl-1,4-diazepan-1-yl)quinolin-3-yl]methanol
• Synonyms: [2-(4-methyl-1,4-diazepan-1-yl)quinolin-3-yl]methanol

Database IDs

• MDL Number: MFCD11834020
• PubChem SID: 164314879
• PubChem CID: 28963666

CALCULATED PROPERTIES

• Acid pKa: 14.650028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97697467
• LogD (pH = 7.4): 0.78756166
• Log P: 1.9731314
• Molar Refractivity: 82.4528 cm^3
• Polarizability: 32.415104 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.484

Product Information

• Purity: 95%