N-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide

C17H21ClN2O — CID 106253497

IUPACN-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide
SMILESCCC(CC)(CCl)CNC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C17H21ClN2O/c1-3-17(4-2,11-18)12-20-16(21)14-7-8-15-13(10-14)6-5-9-19-15/h5-10H,3-4,11-12H2,1-2H3,(H,20,21)
InChIKeyGGMSYRSDTVTZDS-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.01
Rot. Bonds6

About N-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide

N-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide (PubChem CID 106253497) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide
PubChem CID106253497
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide
SMILESCCC(CC)(CCl)CNC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C17H21ClN2O/c1-3-17(4-2,11-18)12-20-16(21)14-7-8-15-13(10-14)6-5-9-19-15/h5-10H,3-4,11-12H2,1-2H3,(H,20,21)
InChIKeyGGMSYRSDTVTZDS-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-(2-chloroethyl)quinoline-6-carboxamide
CID 62874874
N-(4-hydroxy-2,2-dimethylpentyl)quinoline-6-carboxamide
CID 111480649
2-methyl-3-(quinoline-6-carbonylamino)propanoic acid
CID 55126598
N-(2-chlorobutyl)quinoline-6-carboxamide
CID 113492848
N-(2-ethylbutyl)quinoline-6-carboxamide
CID 115613111
N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide
CID 106253827
N-octylquinoline-6-carboxamide
CID 68863650
N-(1-amino-3-methylpentan-3-yl)quinoline-6-carboxamide
CID 106164388
N-[2-ethyl-2-(hydroxymethyl)butyl]naphthalene-2-carboxamide
CID 103843738
N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide
CID 106253561
N-(2-amino-2-sulfanylideneethyl)quinoline-6-carboxamide
CID 62850973
N-(3,3,3-trifluoro-2-hydroxypropyl)quinoline-6-carboxamide
CID 103726459

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide (CID 106253497) is N-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide is CCC(CC)(CCl)CNC(=O)c1ccc2ncccc2c1.
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide?
The InChIKey is GGMSYRSDTVTZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-3-17(4-2,11-18)12-20-16(21)14-7-8-15-13(10-14)6-5-9-19-15/h5-10H,3-4,11-12H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide?
N-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-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-6-carboxamide is sourced from PubChem (CID 106253497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).