N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide

C13H18BrNO3 — CID 83179704

IUPACN-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(C)CCBr
InChIInChI=1S/C13H18BrNO3/c1-9(7-8-14)15-13(16)12-10(17-2)5-4-6-11(12)18-3/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyYAQJTRRICPKZPH-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.61
Rot. Bonds6

About N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide

N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide (PubChem CID 83179704) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide
PubChem CID83179704
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC NameN-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(C)CCBr
InChIInChI=1S/C13H18BrNO3/c1-9(7-8-14)15-13(16)12-10(17-2)5-4-6-11(12)18-3/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyYAQJTRRICPKZPH-UHFFFAOYSA-N
XLogP2.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.61
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

2-amino-6-methoxy-N-pentan-2-ylbenzamide
CID 81409671
N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 83178838
N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide
CID 83179034
2-amino-N-(5-hydroxypentan-2-yl)-6-methoxybenzamide
CID 81420758
N-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide
CID 113275338
N-(1-aminopropan-2-yl)-2-fluoro-6-methoxybenzamide
CID 65434046
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,6-dimethoxybenzamide
CID 103801417
N-but-3-yn-2-yl-2,6-dimethoxybenzamide
CID 114418997
2,6-dimethoxybenzohydrazide
CID 2806104
2-hydroxy-3-methoxy-N-(5-methylhexan-2-yl)benzamide
CID 60653927
N-(2-hydroxypropyl)-2,6-dimethoxybenzamide
CID 43501194
N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-nitrobenzamide
CID 81413714

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide?
The IUPAC name of N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide (CID 83179704) is N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(C)CCBr.
What is the InChIKey of N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide?
The InChIKey is YAQJTRRICPKZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9(7-8-14)15-13(16)12-10(17-2)5-4-6-11(12)18-3/h4-6,9H,7-8H2,1-3H3,(H,15,16).
What are the key properties of N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide?
N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide has a molecular weight of 316.19 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide is sourced from PubChem (CID 83179704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).