4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide

C13H17BrClNO2 — CID 81295658

IUPAC4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
SMILESCCC(CC)(CO)NC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H17BrClNO2/c1-3-13(4-2,8-17)16-12(18)9-5-6-10(14)11(15)7-9/h5-7,17H,3-4,8H2,1-2H3,(H,16,18)
InChIKeyCLTHGMVKJGBIRV-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.38
Rot. Bonds5

About 4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide

4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide (PubChem CID 81295658) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
PubChem CID81295658
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
SMILESCCC(CC)(CO)NC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H17BrClNO2/c1-3-13(4-2,8-17)16-12(18)9-5-6-10(14)11(15)7-9/h5-7,17H,3-4,8H2,1-2H3,(H,16,18)
InChIKeyCLTHGMVKJGBIRV-UHFFFAOYSA-N
XLogP3.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-hydroxy-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517786
4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide
CID 80998085
4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 81307457
3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 104630033
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide
CID 107867994
3-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methylbenzamide
CID 62517240
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide
CID 107867621
3-bromo-N-(3-ethylpentan-3-yl)-4-fluorobenzamide
CID 113244906
3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide
CID 104852638
3-amino-4-chloro-N-(3-ethylpentan-3-yl)benzamide
CID 65037878
N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 55209778
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517955

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide?
The IUPAC name of 4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide (CID 81295658) is 4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide.
What is the SMILES notation for 4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide?
The canonical SMILES for 4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide is CCC(CC)(CO)NC(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide?
The InChIKey is CLTHGMVKJGBIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-3-13(4-2,8-17)16-12(18)9-5-6-10(14)11(15)7-9/h5-7,17H,3-4,8H2,1-2H3,(H,16,18).
What are the key properties of 4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide?
4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide has a molecular weight of 334.64 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide is sourced from PubChem (CID 81295658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).