N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide

C14H20BrNO2 — CID 114151279

IUPACN-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
SMILESCOCC(CCBr)NC(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H20BrNO2/c1-10-4-5-13(11(2)8-10)14(17)16-12(6-7-15)9-18-3/h4-5,8,12H,6-7,9H2,1-3H3,(H,16,17)
InChIKeySHRKOVZMRCNBRV-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.83
Rot. Bonds6

About N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide

N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide (PubChem CID 114151279) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
PubChem CID114151279
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
SMILESCOCC(CCBr)NC(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H20BrNO2/c1-10-4-5-13(11(2)8-10)14(17)16-12(6-7-15)9-18-3/h4-5,8,12H,6-7,9H2,1-3H3,(H,16,17)
InChIKeySHRKOVZMRCNBRV-UHFFFAOYSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.83
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

N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide
CID 106156531
N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide
CID 106156204
4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide
CID 103799241
N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide
CID 106156393
N-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide
CID 106184919
N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide
CID 106156275
N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide
CID 106156043
N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide
CID 106156307
N-(4-bromo-1-methoxybutan-2-yl)-5-fluoro-2-hydroxybenzamide
CID 106156181
N-(4-bromo-1-methoxybutan-2-yl)-2-methylpyridine-3-carboxamide
CID 106156171
N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide
CID 114151343
N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 106155964

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide (CID 114151279) is N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide is COCC(CCBr)NC(=O)c1ccc(C)cc1C.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide?
The InChIKey is SHRKOVZMRCNBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10-4-5-13(11(2)8-10)14(17)16-12(6-7-15)9-18-3/h4-5,8,12H,6-7,9H2,1-3H3,(H,16,17).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide?
N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide has a molecular weight of 314.22 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide is sourced from PubChem (CID 114151279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).