2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide

C12H17BrN2O2 — CID 88634155

IUPAC2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILESCCCCN(CCO)C(=O)c1cccnc1Br
InChIInChI=1S/C12H17BrN2O2/c1-2-3-7-15(8-9-16)12(17)10-5-4-6-14-11(10)13/h4-6,16H,2-3,7-9H2,1H3
InChIKeyBFRFNCRMPUJQNV-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.08
Rot. Bonds6

About 2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide

2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide (PubChem CID 88634155) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide
PubChem CID88634155
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILESCCCCN(CCO)C(=O)c1cccnc1Br
InChIInChI=1S/C12H17BrN2O2/c1-2-3-7-15(8-9-16)12(17)10-5-4-6-14-11(10)13/h4-6,16H,2-3,7-9H2,1H3
InChIKeyBFRFNCRMPUJQNV-UHFFFAOYSA-N
XLogP2.08
TPSA53.43 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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-chloro-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 60742751
2-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 113255190
3-amino-N-butyl-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 104741624
3-bromo-N-butyl-2-chloro-N-(2-hydroxyethyl)benzamide
CID 113365401
2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide
CID 103754870
2-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-propylpyridine-3-carboxamide
CID 103752570
2-bromo-N,N-dibutylbenzamide
CID 2843235
2-bromo-N-hexyl-N-(2-hydroxyethyl)-3-methylbenzamide
CID 103853368
2-bromo-N-ethyl-N-(2-ethylbutyl)pyridine-3-carboxamide
CID 103752405
2-bromo-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide
CID 103754874
2-amino-N-butyl-3-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide
CID 105385323
2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid
CID 60949991

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The IUPAC name of 2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide (CID 88634155) is 2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide is CCCCN(CCO)C(=O)c1cccnc1Br.
What is the InChIKey of 2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The InChIKey is BFRFNCRMPUJQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-2-3-7-15(8-9-16)12(17)10-5-4-6-14-11(10)13/h4-6,16H,2-3,7-9H2,1H3.
What are the key properties of 2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide?
2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide has a molecular weight of 301.18 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 88634155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).