N-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide

C12H17BrN2O2 — CID 106156171

IUPACN-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide
SMILESCOCC(CCBr)NC(=O)c1cccnc1C
InChIInChI=1S/C12H17BrN2O2/c1-9-11(4-3-7-14-9)12(16)15-10(5-6-13)8-17-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyQCVDDWQJNPSDAM-UHFFFAOYSA-N
MW301.18 g/mol
LogP1.92
Rot. Bonds6

About N-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide

N-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide (PubChem CID 106156171) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide
PubChem CID106156171
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide
SMILESCOCC(CCBr)NC(=O)c1cccnc1C
InChIInChI=1S/C12H17BrN2O2/c1-9-11(4-3-7-14-9)12(16)15-10(5-6-13)8-17-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyQCVDDWQJNPSDAM-UHFFFAOYSA-N
XLogP1.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-3-methoxypropan-2-yl)-2-methylpyridine-3-carboxamide
CID 106184021
N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
CID 114151279
N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 106155964
2-bromo-N-(1-methoxybutan-2-yl)pyridine-3-carboxamide
CID 103755507
N-(4-bromo-1-methoxybutan-2-yl)-3-fluoropyridine-4-carboxamide
CID 106155981
N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 106156313
N-(3-hydroxy-4-methoxybutyl)-2-methylpyridine-3-carboxamide
CID 103876978
N-(4-bromo-2-methylbutyl)-2-methylpyridine-3-carboxamide
CID 114316893
N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide
CID 106156531
N-(4-chloro-1-methoxybutan-2-yl)quinoline-8-carboxamide
CID 106155330
N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide
CID 106156204
N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide
CID 106156307

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide (CID 106156171) is N-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide is COCC(CCBr)NC(=O)c1cccnc1C.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide?
The InChIKey is QCVDDWQJNPSDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-9-11(4-3-7-14-9)12(16)15-10(5-6-13)8-17-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide?
N-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide has a molecular weight of 301.18 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 106156171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).