5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide

C13H18ClNO3 — CID 113434986

IUPAC5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
SMILESCCC(CO)(CO)NC(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C13H18ClNO3/c1-3-13(7-16,8-17)15-12(18)11-6-10(14)5-4-9(11)2/h4-6,16-17H,3,7-8H2,1-2H3,(H,15,18)
InChIKeyHHMMTKUNRKHIIL-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.51
Rot. Bonds5

About 5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide

5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide (PubChem CID 113434986) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
PubChem CID113434986
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
SMILESCCC(CO)(CO)NC(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C13H18ClNO3/c1-3-13(7-16,8-17)15-12(18)11-6-10(14)5-4-9(11)2/h4-6,16-17H,3,7-8H2,1-2H3,(H,15,18)
InChIKeyHHMMTKUNRKHIIL-UHFFFAOYSA-N
XLogP1.51
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
CID 107864346
4-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-methoxybenzamide
CID 62522464
2-amino-5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
CID 107843370
3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide
CID 107866638
5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide
CID 114029764
N-[3-(aminomethyl)pentan-3-yl]-5-chloro-2-fluorobenzamide;hydrochloride
CID 119570891
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517955
5-chloro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 115532800
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide
CID 113346912
4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 82773237
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide
CID 107867828
3-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methylbenzamide
CID 62517240

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide?
The IUPAC name of 5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide (CID 113434986) is 5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide.
What is the SMILES notation for 5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide?
The canonical SMILES for 5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide is CCC(CO)(CO)NC(=O)c1cc(Cl)ccc1C.
What is the InChIKey of 5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide?
The InChIKey is HHMMTKUNRKHIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-3-13(7-16,8-17)15-12(18)11-6-10(14)5-4-9(11)2/h4-6,16-17H,3,7-8H2,1-2H3,(H,15,18).
What are the key properties of 5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide?
5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide has a molecular weight of 271.74 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 113434986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).