N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide

C17H21ClN2O — CID 106253827

IUPACN-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide
SMILESCCC(CC)(CCl)CNC(=O)c1cccc2ncccc12
InChIInChI=1S/C17H21ClN2O/c1-3-17(4-2,11-18)12-20-16(21)14-7-5-9-15-13(14)8-6-10-19-15/h5-10H,3-4,11-12H2,1-2H3,(H,20,21)
InChIKeyNFPYETNUDFDOAV-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.01
Rot. Bonds6

About N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide

N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide (PubChem CID 106253827) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide
PubChem CID106253827
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide
SMILESCCC(CC)(CCl)CNC(=O)c1cccc2ncccc12
InChIInChI=1S/C17H21ClN2O/c1-3-17(4-2,11-18)12-20-16(21)14-7-5-9-15-13(14)8-6-10-19-15/h5-10H,3-4,11-12H2,1-2H3,(H,20,21)
InChIKeyNFPYETNUDFDOAV-UHFFFAOYSA-N
XLogP4.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide
CID 115364916
N-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide
CID 106253497
1-ethyl-3-(quinoline-5-carbonylamino)urea
CID 75417515
N-(2,2-diethoxyethyl)quinoline-5-carboxamide
CID 79538723
N-(3-methoxypropyl)quinoline-5-carboxamide
CID 51075711
N-(1-hydroxy-3-methylpentan-3-yl)quinoline-5-carboxamide
CID 103946162
N-[2-ethyl-2-(hydroxymethyl)butyl]quinoline-8-carboxamide
CID 103843875
N-[(4-aminophenyl)methyl]quinoline-5-carboxamide
CID 62849516
N-(4-hydroxypentyl)quinoline-5-carboxamide
CID 107300441
N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide
CID 106253832
N-(4-hydroxy-3-methylbutan-2-yl)quinoline-5-carboxamide
CID 115770742
N-[(2Z)-2-amino-2-hydroxyiminoethyl]quinoline-5-carboxamide
CID 62875902

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide (CID 106253827) is N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide is CCC(CC)(CCl)CNC(=O)c1cccc2ncccc12.
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide?
The InChIKey is NFPYETNUDFDOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-3-17(4-2,11-18)12-20-16(21)14-7-5-9-15-13(14)8-6-10-19-15/h5-10H,3-4,11-12H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide?
N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide has a molecular weight of 304.82 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide is sourced from PubChem (CID 106253827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).