3-{[(2-chloro-8-methylquinolin-3-yl)methyl]amino}propan-1-ol

• ChemBase ID: 62454
• Molecular Formular: C14H17ClN2O
• Molecular Mass: 264.75058
• Monoisotopic Mass: 264.10294085
• SMILES: n1c(c(cc2c1c(ccc2)C)CNCCCO)Cl
• Canonical SMILES: Cc1cccc2c1nc(Cl)c(c2)CNCCCO
• InChI: InChI=1S/C14H17ClN2O/c1-10-4-2-5-11-8-12(9-16-6-3-7-18)14(15)17-13(10)11/h2,4-5,8,16,18H,3,6-7,9H2,1H3
• InChIKey: CWOLMRXPEPEQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-chloro-8-methylquinolin-3-yl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(2-chloro-8-methylquinolin-3-yl)methyl]amino}propan-1-ol
• Synonyms: 3-[(2-Chloro-8-methyl-quinolin-3-ylmethyl)-amino]-propan-1-ol

Database IDs

• MDL Number: MFCD08899098
• PubChem SID: 162028193
• PubChem CID: 18524404

CALCULATED PROPERTIES

• Acid pKa: 15.933823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3934999
• LogD (pH = 7.4): 1.2860494
• Log P: 2.3967502
• Molar Refractivity: 75.2923 cm^3
• Polarizability: 30.15155 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false