3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide

C13H18BrNO2 — CID 104852582

IUPAC3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide
SMILESCCOCC(C)NC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-4-17-8-10(3)15-13(16)11-5-9(2)6-12(14)7-11/h5-7,10H,4,8H2,1-3H3,(H,15,16)
InChIKeyAVHQEFDYYCIFSS-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.91
Rot. Bonds5

About 3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide

3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide (PubChem CID 104852582) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide
PubChem CID104852582
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide
SMILESCCOCC(C)NC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-4-17-8-10(3)15-13(16)11-5-9(2)6-12(14)7-11/h5-7,10H,4,8H2,1-3H3,(H,15,16)
InChIKeyAVHQEFDYYCIFSS-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate
CID 104852542
3-bromo-5-methyl-N-(3-methylpentan-2-yl)benzamide
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3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
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3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide
CID 99605664
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide
CID 104851568
5-bromo-N-(1-ethoxypropan-2-yl)thiophene-3-carboxamide
CID 47901542
3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
3-bromo-5-methyl-N-(3-oxopentan-2-yl)benzamide
CID 104851606
3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-methylbenzamide
CID 104860295
N-(1-ethoxypropan-2-yl)benzamide
CID 47903637
3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide
CID 104853017
4-bromo-N-(1-ethoxypropan-2-yl)-3-(trifluoromethyl)benzamide
CID 81448376

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide?
The IUPAC name of 3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide (CID 104852582) is 3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide is CCOCC(C)NC(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of 3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide?
The InChIKey is AVHQEFDYYCIFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-17-8-10(3)15-13(16)11-5-9(2)6-12(14)7-11/h5-7,10H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide?
3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide has a molecular weight of 300.20 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide is sourced from PubChem (CID 104852582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).