5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide

C13H18BrClN2O — CID 106355742

IUPAC5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide
SMILESCC(C)(C)C(CCCl)NC(=O)c1cncc(Br)c1
InChIInChI=1S/C13H18BrClN2O/c1-13(2,3)11(4-5-15)17-12(18)9-6-10(14)8-16-7-9/h6-8,11H,4-5H2,1-3H3,(H,17,18)
InChIKeyAWYLWTVBXXIMIV-UHFFFAOYSA-N
MW333.66 g/mol
LogP3.62
Rot. Bonds4

About 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide

5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide (PubChem CID 106355742) has the molecular formula C13H18BrClN2O and a molecular weight of 333.66 g/mol. Its IUPAC name is 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide
PubChem CID106355742
Molecular FormulaC13H18BrClN2O
Molecular Weight333.66 g/mol
Exact Mass332.03
IUPAC Name5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide
SMILESCC(C)(C)C(CCCl)NC(=O)c1cncc(Br)c1
InChIInChI=1S/C13H18BrClN2O/c1-13(2,3)11(4-5-15)17-12(18)9-6-10(14)8-16-7-9/h6-8,11H,4-5H2,1-3H3,(H,17,18)
InChIKeyAWYLWTVBXXIMIV-UHFFFAOYSA-N
XLogP3.62
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.66
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzamide
CID 106355662
4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzamide
CID 106355822
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353006
5-bromo-N-(5-methylhexan-2-yl)pyridine-3-carboxamide
CID 60628143
N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethylbenzamide
CID 106355559
N-(1-amino-3-methylbutan-2-yl)-5-bromopyridine-3-carboxamide
CID 65191624
2-[(5-bromopyridine-3-carbonyl)amino]pentanoic acid
CID 43630361
5-bromo-N-(1-methylsulfanylpropan-2-yl)pyridine-3-carboxamide
CID 115636073
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 28979295
N-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide
CID 106356037
(2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid
CID 28979309
N-(1-aminopentan-2-yl)-5-bromopyridine-3-carboxamide
CID 65191484

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide (CID 106355742) is 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide is CC(C)(C)C(CCCl)NC(=O)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide?
The InChIKey is AWYLWTVBXXIMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O/c1-13(2,3)11(4-5-15)17-12(18)9-6-10(14)8-16-7-9/h6-8,11H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide?
5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide has a molecular weight of 333.66 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 106355742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).