3-bromo-N-(1-chloro-4-methoxybutan-2-yl)-5-methylbenzamide

C13H17BrClNO2 — CID 114211920

IUPAC3-bromo-N-(1-chloro-4-methoxybutan-2-yl)-5-methylbenzamide
SMILESCOCCC(CCl)NC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H17BrClNO2/c1-9-5-10(7-11(14)6-9)13(17)16-12(8-15)3-4-18-2/h5-7,12H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyHUOLOZNOIHTGCC-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.13
Rot. Bonds6

About 3-bromo-N-(1-chloro-4-methoxybutan-2-yl)-5-methylbenzamide

3-bromo-N-(1-chloro-4-methoxybutan-2-yl)-5-methylbenzamide (PubChem CID 114211920) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 3-bromo-N-(1-chloro-4-methoxybutan-2-yl)-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-chloro-4-methoxybutan-2-yl)-5-methylbenzamide
PubChem CID114211920
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name3-bromo-N-(1-chloro-4-methoxybutan-2-yl)-5-methylbenzamide
SMILESCOCCC(CCl)NC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H17BrClNO2/c1-9-5-10(7-11(14)6-9)13(17)16-12(8-15)3-4-18-2/h5-7,12H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyHUOLOZNOIHTGCC-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.13
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

3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
3,5-dibromo-N-(4-methoxybutan-2-yl)benzamide
CID 103908423
N-(1-aminopentan-2-yl)-3-bromo-5-methylbenzamide
CID 115999655
3-bromo-5-methyl-N-(3-methylpentan-2-yl)benzamide
CID 104852533
3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide
CID 115999730
3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide
CID 114294418
ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate
CID 104852542
3-bromo-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 104852583
3,5-dichloro-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106183248
3-bromo-5-methyl-N-(3-oxopentan-2-yl)benzamide
CID 104851606
3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 99636875
3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-methylbenzamide
CID 104860295

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-chloro-4-methoxybutan-2-yl)-5-methylbenzamide?
The IUPAC name of 3-bromo-N-(1-chloro-4-methoxybutan-2-yl)-5-methylbenzamide (CID 114211920) is 3-bromo-N-(1-chloro-4-methoxybutan-2-yl)-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(1-chloro-4-methoxybutan-2-yl)-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-(1-chloro-4-methoxybutan-2-yl)-5-methylbenzamide is COCCC(CCl)NC(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of 3-bromo-N-(1-chloro-4-methoxybutan-2-yl)-5-methylbenzamide?
The InChIKey is HUOLOZNOIHTGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-9-5-10(7-11(14)6-9)13(17)16-12(8-15)3-4-18-2/h5-7,12H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-N-(1-chloro-4-methoxybutan-2-yl)-5-methylbenzamide?
3-bromo-N-(1-chloro-4-methoxybutan-2-yl)-5-methylbenzamide has a molecular weight of 334.64 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-chloro-4-methoxybutan-2-yl)-5-methylbenzamide is sourced from PubChem (CID 114211920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).