5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide

C13H18BrNO2 — CID 65311170

IUPAC5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide
SMILESCCC(COC)NC(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H18BrNO2/c1-4-11(8-17-3)15-13(16)12-7-10(14)6-5-9(12)2/h5-7,11H,4,8H2,1-3H3,(H,15,16)
InChIKeyNZZWCQMXZZKCMS-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.91
Rot. Bonds5

About 5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide

5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide (PubChem CID 65311170) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide
PubChem CID65311170
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide
SMILESCCC(COC)NC(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H18BrNO2/c1-4-11(8-17-3)15-13(16)12-7-10(14)6-5-9(12)2/h5-7,11H,4,8H2,1-3H3,(H,15,16)
InChIKeyNZZWCQMXZZKCMS-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

5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide
CID 114210719
5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
CID 65308104
4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide
CID 103799241
2,5-dibromo-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106182630
5-bromo-2-hydroxy-N-pentan-3-ylbenzamide
CID 103600405
2-fluoro-N-(1-methoxybutan-2-yl)-4-methylbenzamide
CID 79796029
5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-2-hydroxybenzamide
CID 106155756
N-(1-chloro-3-methoxypropan-2-yl)-5-fluoro-2-methylbenzamide
CID 106182347
2-bromo-N-(1-methoxybutan-2-yl)pyridine-3-carboxamide
CID 103755507
N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide
CID 106156043
2,5-dibromo-N-(1-hydroxybutan-2-yl)benzamide
CID 114371947
4-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methoxybenzamide
CID 114155070

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide?
The IUPAC name of 5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide (CID 65311170) is 5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide.
What is the SMILES notation for 5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide?
The canonical SMILES for 5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide is CCC(COC)NC(=O)c1cc(Br)ccc1C.
What is the InChIKey of 5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide?
The InChIKey is NZZWCQMXZZKCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-11(8-17-3)15-13(16)12-7-10(14)6-5-9(12)2/h5-7,11H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide?
5-bromo-N-(1-methoxybutan-2-yl)-2-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 5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 65311170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).