2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)quinoline-4-carboxamide

C16H19ClN2O2 — CID 103825258

IUPAC2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)quinoline-4-carboxamide
SMILESCC(C)(CCO)CNC(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C16H19ClN2O2/c1-16(2,7-8-20)10-18-15(21)12-9-14(17)19-13-6-4-3-5-11(12)13/h3-6,9,20H,7-8,10H2,1-2H3,(H,18,21)
InChIKeyCGUWZPRTWAVFOJ-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.03
Rot. Bonds5

About 2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)quinoline-4-carboxamide

2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)quinoline-4-carboxamide (PubChem CID 103825258) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)quinoline-4-carboxamide
PubChem CID103825258
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)quinoline-4-carboxamide
SMILESCC(C)(CCO)CNC(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C16H19ClN2O2/c1-16(2,7-8-20)10-18-15(21)12-9-14(17)19-13-6-4-3-5-11(12)13/h3-6,9,20H,7-8,10H2,1-2H3,(H,18,21)
InChIKeyCGUWZPRTWAVFOJ-UHFFFAOYSA-N
XLogP3.03
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(5-hydroxypentyl)quinoline-4-carboxamide
CID 107317154
N-butyl-2-chloroquinoline-4-carboxamide
CID 14813194
2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)quinoline-4-carboxamide
CID 64551167
2-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)quinoline-4-carboxamide
CID 106180063
N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 2334871
N-[2,2-dimethyl-3-[[2-(4-phenylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-phenylphenyl)quinoline-4-carboxamide
CID 4057293
2-chloro-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
CID 13255244
2-chloro-5-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 106139698
2-chloro-N-(1-hydroxybutan-2-yl)quinoline-4-carboxamide
CID 60655129
2-chloro-N-[1-(hydroxymethyl)cyclopentyl]quinoline-4-carboxamide
CID 62517076
2-chloro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinoline-4-carboxamide
CID 18283329
2-chloro-N-(3-methylbutan-2-yl)quinoline-4-carboxamide
CID 43082670

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)quinoline-4-carboxamide?
The IUPAC name of 2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)quinoline-4-carboxamide (CID 103825258) is 2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)quinoline-4-carboxamide?
The canonical SMILES for 2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)quinoline-4-carboxamide is CC(C)(CCO)CNC(=O)c1cc(Cl)nc2ccccc12.
What is the InChIKey of 2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)quinoline-4-carboxamide?
The InChIKey is CGUWZPRTWAVFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-16(2,7-8-20)10-18-15(21)12-9-14(17)19-13-6-4-3-5-11(12)13/h3-6,9,20H,7-8,10H2,1-2H3,(H,18,21).
What are the key properties of 2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)quinoline-4-carboxamide?
2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)quinoline-4-carboxamide has a molecular weight of 306.79 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)quinoline-4-carboxamide is sourced from PubChem (CID 103825258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).