3-bromo-N,N-diethyl-4-methylbenzamide

C12H16BrNO — CID 730213

IUPAC3-bromo-N,N-diethyl-4-methylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C12H16BrNO/c1-4-14(5-2)12(15)10-7-6-9(3)11(13)8-10/h6-8H,4-5H2,1-3H3
InChIKeyQJSVHRHJMMBKNQ-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.24
Rot. Bonds3

About 3-bromo-N,N-diethyl-4-methylbenzamide

3-bromo-N,N-diethyl-4-methylbenzamide (PubChem CID 730213) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 3-bromo-N,N-diethyl-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N,N-diethyl-4-methylbenzamide
PubChem CID730213
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name3-bromo-N,N-diethyl-4-methylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C12H16BrNO/c1-4-14(5-2)12(15)10-7-6-9(3)11(13)8-10/h6-8H,4-5H2,1-3H3
InChIKeyQJSVHRHJMMBKNQ-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,N-diethyl-4-methylbenzamide?
The IUPAC name of 3-bromo-N,N-diethyl-4-methylbenzamide (CID 730213) is 3-bromo-N,N-diethyl-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N,N-diethyl-4-methylbenzamide?
The canonical SMILES for 3-bromo-N,N-diethyl-4-methylbenzamide is CCN(CC)C(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 3-bromo-N,N-diethyl-4-methylbenzamide?
The InChIKey is QJSVHRHJMMBKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-4-14(5-2)12(15)10-7-6-9(3)11(13)8-10/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-bromo-N,N-diethyl-4-methylbenzamide?
3-bromo-N,N-diethyl-4-methylbenzamide has a molecular weight of 270.17 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,N-diethyl-4-methylbenzamide is sourced from PubChem (CID 730213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).