3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide

C13H20BrN3O — CID 114078807

IUPAC3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide
SMILESCCC(C)N(C)CCNC(=O)c1ncccc1Br
InChIInChI=1S/C13H20BrN3O/c1-4-10(2)17(3)9-8-16-13(18)12-11(14)6-5-7-15-12/h5-7,10H,4,8-9H2,1-3H3,(H,16,18)
InChIKeyCXRSJDVEVIOKLI-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.30
Rot. Bonds6

About 3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide

3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide (PubChem CID 114078807) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide
PubChem CID114078807
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide
SMILESCCC(C)N(C)CCNC(=O)c1ncccc1Br
InChIInChI=1S/C13H20BrN3O/c1-4-10(2)17(3)9-8-16-13(18)12-11(14)6-5-7-15-12/h5-7,10H,4,8-9H2,1-3H3,(H,16,18)
InChIKeyCXRSJDVEVIOKLI-UHFFFAOYSA-N
XLogP2.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[2-(diethylamino)ethyl]pyridine-2-carboxamide
CID 107517764
3-bromo-N-(3-hydroxypentyl)pyridine-2-carboxamide
CID 107519370
3-bromo-N-(3-methyl-2-oxobutyl)pyridine-2-carboxamide
CID 107517566
3-bromo-N-pentylpyridine-2-carboxamide
CID 107517688
3-bromo-N-(5-methylhexyl)pyridine-2-carboxamide
CID 107519204
3-bromo-N-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide
CID 107519736
3-bromo-N-(2-oxopropyl)pyridine-2-carboxamide
CID 107517564
3-bromo-N-(3-cyanopropyl)pyridine-2-carboxamide
CID 107517449
3-bromo-N-methyl-N-pentan-3-ylpyridine-2-carboxamide
CID 107517936
3-bromo-N-[1-(dimethylamino)propan-2-yl]pyridine-2-carboxamide
CID 107519243
3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide
CID 114078850
3-bromo-N-[2-(2-methylphenyl)ethyl]pyridine-2-carboxamide
CID 107519142

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide?
The IUPAC name of 3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide (CID 114078807) is 3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide?
The canonical SMILES for 3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide is CCC(C)N(C)CCNC(=O)c1ncccc1Br.
What is the InChIKey of 3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide?
The InChIKey is CXRSJDVEVIOKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-4-10(2)17(3)9-8-16-13(18)12-11(14)6-5-7-15-12/h5-7,10H,4,8-9H2,1-3H3,(H,16,18).
What are the key properties of 3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide?
3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide has a molecular weight of 314.23 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 114078807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).