4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide

C14H18BrNO2 — CID 112706643

IUPAC4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide
SMILESCc1cc(C(=O)NCC(=O)C(C)(C)C)ccc1Br
InChIInChI=1S/C14H18BrNO2/c1-9-7-10(5-6-11(9)15)13(18)16-8-12(17)14(2,3)4/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyOGHOVFGERRPPFS-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.10
Rot. Bonds3

About 4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide

4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide (PubChem CID 112706643) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide
PubChem CID112706643
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide
SMILESCc1cc(C(=O)NCC(=O)C(C)(C)C)ccc1Br
InChIInChI=1S/C14H18BrNO2/c1-9-7-10(5-6-11(9)15)13(18)16-8-12(17)14(2,3)4/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyOGHOVFGERRPPFS-UHFFFAOYSA-N
XLogP3.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-3-methylbenzoyl)amino]acetic acid
CID 7303366
N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide
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4-bromo-N-ethyl-3-methylbenzamide
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4-bromo-N-[2-(dimethylamino)-2-oxoethyl]-3-methylbenzamide
CID 112705694
3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide
CID 64991980
4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide
CID 114149394
4-bromo-3-methyl-N-prop-2-ynylbenzamide
CID 115769506
5-bromo-N-(3,3-dimethyl-2-oxobutyl)-2-methylbenzamide
CID 65307856
4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide
CID 113339239
N-(3,3-dimethyl-2-oxobutyl)-3-fluorobenzamide
CID 64991573
2,4-dibromo-N-(3,3-dimethyl-2-oxobutyl)benzamide
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N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide
CID 103896326

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide?
The IUPAC name of 4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide (CID 112706643) is 4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide?
The canonical SMILES for 4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide is Cc1cc(C(=O)NCC(=O)C(C)(C)C)ccc1Br.
What is the InChIKey of 4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide?
The InChIKey is OGHOVFGERRPPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-7-10(5-6-11(9)15)13(18)16-8-12(17)14(2,3)4/h5-7H,8H2,1-4H3,(H,16,18).
What are the key properties of 4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide?
4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide has a molecular weight of 312.21 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide is sourced from PubChem (CID 112706643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).