2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide

C12H17BrN2O — CID 103754460

IUPAC2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide
SMILESCC(C)(C)CCNC(=O)c1ccnc(Br)c1
InChIInChI=1S/C12H17BrN2O/c1-12(2,3)5-7-15-11(16)9-4-6-14-10(13)8-9/h4,6,8H,5,7H2,1-3H3,(H,15,16)
InChIKeyHKSGIFHYYHYNFU-UHFFFAOYSA-N
MW285.19 g/mol
LogP3.01
Rot. Bonds3

About 2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide

2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide (PubChem CID 103754460) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide
PubChem CID103754460
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide
SMILESCC(C)(C)CCNC(=O)c1ccnc(Br)c1
InChIInChI=1S/C12H17BrN2O/c1-12(2,3)5-7-15-11(16)9-4-6-14-10(13)8-9/h4,6,8H,5,7H2,1-3H3,(H,15,16)
InChIKeyHKSGIFHYYHYNFU-UHFFFAOYSA-N
XLogP3.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-(carbamoylamino)ethyl]pyridine-4-carboxamide
CID 103755430
2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide
CID 103752757
2-bromo-N-[2-(tert-butylamino)-2-oxoethyl]pyridine-4-carboxamide
CID 103752009
2-bromo-N-hexylpyridine-4-carboxamide
CID 103752172
N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 68891384
2-bromo-N-(2-methyl-2-methylsulfonylpropyl)pyridine-4-carboxamide
CID 113255247
2-bromo-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]pyridine-4-carboxamide
CID 113278377
methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate
CID 103752037
2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide
CID 103755357
2-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]pyridine-4-carboxamide
CID 104693681
tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
CID 58002056
2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 103752224

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide (CID 103754460) is 2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide is CC(C)(C)CCNC(=O)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide?
The InChIKey is HKSGIFHYYHYNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-12(2,3)5-7-15-11(16)9-4-6-14-10(13)8-9/h4,6,8H,5,7H2,1-3H3,(H,15,16).
What are the key properties of 2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide?
2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide has a molecular weight of 285.19 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide is sourced from PubChem (CID 103754460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).