N-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide

C12H17ClN2O — CID 114303886

IUPACN-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide
SMILESCCC(C)(CCl)NC(=O)c1cncc(C)c1
InChIInChI=1S/C12H17ClN2O/c1-4-12(3,8-13)15-11(16)10-5-9(2)6-14-7-10/h5-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyPMBJFPGNXXOXMR-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.53
Rot. Bonds4

About N-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide

N-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide (PubChem CID 114303886) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is N-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide
PubChem CID114303886
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC NameN-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide
SMILESCCC(C)(CCl)NC(=O)c1cncc(C)c1
InChIInChI=1S/C12H17ClN2O/c1-4-12(3,8-13)15-11(16)10-5-9(2)6-14-7-10/h5-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyPMBJFPGNXXOXMR-UHFFFAOYSA-N
XLogP2.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.53
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-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide
CID 104629967
N-(1-chloro-2-methylbutan-2-yl)pyridine-3-carboxamide
CID 114303570
N-[2,2-dimethyl-3-[(5-methylpyridine-3-carbonyl)amino]propyl]-5-methylpyridine-3-carboxamide
CID 71994778
N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide
CID 110002826
3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide
CID 114303771
N-(1-hydroxy-2-methylbutan-2-yl)-3,5-dimethylbenzamide
CID 64558339
2-chloro-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide
CID 106863915
5-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-3-yl)pyridine-3-carboxamide
CID 106331039
3-chloro-N-(1-chloro-2-methylbutan-2-yl)-4-iodobenzamide
CID 103212403
N-(1-chloro-3-methylpentan-3-yl)-3-fluoro-5-methylbenzamide
CID 106168756
2-ethyl-2-hydroxy-1-(5-methyl-3-pyridinyl)butan-1-one
CID 103446963
2-(aminomethyl)-2-methyl-1-(5-methyl-3-pyridinyl)butan-1-one
CID 116610906

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide?
The IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide (CID 114303886) is N-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide is CCC(C)(CCl)NC(=O)c1cncc(C)c1.
What is the InChIKey of N-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide?
The InChIKey is PMBJFPGNXXOXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-4-12(3,8-13)15-11(16)10-5-9(2)6-14-7-10/h5-7H,4,8H2,1-3H3,(H,15,16).
What are the key properties of N-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide?
N-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide has a molecular weight of 240.73 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 114303886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).