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

C13H18ClNO3 — CID 104629940

IUPAC3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide
SMILESCCC(CO)(CO)NC(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C13H18ClNO3/c1-3-13(7-16,8-17)15-12(18)10-4-9(2)5-11(14)6-10/h4-6,16-17H,3,7-8H2,1-2H3,(H,15,18)
InChIKeyDSUKTWRYRMSPFL-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.51
Rot. Bonds5

About 3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide

3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide (PubChem CID 104629940) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide
PubChem CID104629940
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide
SMILESCCC(CO)(CO)NC(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C13H18ClNO3/c1-3-13(7-16,8-17)15-12(18)10-4-9(2)5-11(14)6-10/h4-6,16-17H,3,7-8H2,1-2H3,(H,15,18)
InChIKeyDSUKTWRYRMSPFL-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

3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 104630033
3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide
CID 104852638
3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylbenzamide
CID 103843375
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide
CID 104629967
N-(1-hydroxy-2-methylbutan-2-yl)-3,5-dimethylbenzamide
CID 64558339
5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
CID 113434986
1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide
CID 10768267
4-amino-3,5-dichloro-N-(3-ethylpentan-3-yl)benzamide
CID 82832878
2,6-dichloro-N-(3-ethylpentan-3-yl)pyridine-4-carboxamide
CID 65038933
3-chloro-4-hydroxy-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517786
3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide
CID 107866638
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide
CID 107845619

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide?
The IUPAC name of 3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide (CID 104629940) is 3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide?
The canonical SMILES for 3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide is CCC(CO)(CO)NC(=O)c1cc(C)cc(Cl)c1.
What is the InChIKey of 3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide?
The InChIKey is DSUKTWRYRMSPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-3-13(7-16,8-17)15-12(18)10-4-9(2)5-11(14)6-10/h4-6,16-17H,3,7-8H2,1-2H3,(H,15,18).
What are the key properties of 3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide?
3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-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 3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide is sourced from PubChem (CID 104629940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).