N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide

C12H17BrN2O2 — CID 115364804

IUPACN-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)NCC(C)(C)CBr
InChIInChI=1S/C12H17BrN2O2/c1-12(2,7-13)8-15-10(16)9-5-4-6-14-11(9)17-3/h4-6H,7-8H2,1-3H3,(H,15,16)
InChIKeyDMWCILJBNJGSCK-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.24
Rot. Bonds5

About N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide

N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide (PubChem CID 115364804) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide
PubChem CID115364804
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)NCC(C)(C)CBr
InChIInChI=1S/C12H17BrN2O2/c1-12(2,7-13)8-15-10(16)9-5-4-6-14-11(9)17-3/h4-6H,7-8H2,1-3H3,(H,15,16)
InChIKeyDMWCILJBNJGSCK-UHFFFAOYSA-N
XLogP2.24
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.24
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-(2-hydroxy-2-methylpropyl)-2-methoxypyridine-3-carboxamide
CID 65109453
N-(3-chloropropyl)-2-methoxypyridine-3-carboxamide
CID 62873972
N-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide
CID 115364916
N-[2-(diethylamino)ethyl]-2-methoxypyridine-3-carboxamide
CID 15462606
2-methoxy-N-[(2-methylpropan-2-yl)oxy]pyridine-3-carboxamide
CID 82724055
N-[(2-hydroxyphenyl)methyl]-2-methoxypyridine-3-carboxamide
CID 115598782
N-(2-amino-2-methylpropyl)-2-(4-bromophenoxy)pyridine-3-carboxamide
CID 119627181
N-(5-hydroxypentyl)-2-methoxypyridine-3-carboxamide
CID 107318362
2-methoxy-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 110850721
N-[(4-bromocyclohexyl)methyl]-2-methoxypyridine-3-carboxamide
CID 114148107
N-(2-cyanopropan-2-yl)-2-methoxypyridine-3-carboxamide
CID 60966818
N-(2-amino-3-hydroxybutyl)-2-methoxypyridine-3-carboxamide
CID 64541044

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide (CID 115364804) is N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide is COc1ncccc1C(=O)NCC(C)(C)CBr.
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide?
The InChIKey is DMWCILJBNJGSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-12(2,7-13)8-15-10(16)9-5-4-6-14-11(9)17-3/h4-6H,7-8H2,1-3H3,(H,15,16).
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide?
N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide has a molecular weight of 301.18 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 115364804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).