N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide

C14H21NO3 — CID 113346912

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide
SMILESCCC(CO)(CO)NC(=O)c1cccc(C)c1C
InChIInChI=1S/C14H21NO3/c1-4-14(8-16,9-17)15-13(18)12-7-5-6-10(2)11(12)3/h5-7,16-17H,4,8-9H2,1-3H3,(H,15,18)
InChIKeyUSEWMWMUTKHPGA-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.17
Rot. Bonds5

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide (PubChem CID 113346912) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide
PubChem CID113346912
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide
SMILESCCC(CO)(CO)NC(=O)c1cccc(C)c1C
InChIInChI=1S/C14H21NO3/c1-4-14(8-16,9-17)15-13(18)12-7-5-6-10(2)11(12)3/h5-7,16-17H,4,8-9H2,1-3H3,(H,15,18)
InChIKeyUSEWMWMUTKHPGA-UHFFFAOYSA-N
XLogP1.17
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
CID 114008477
2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide
CID 114007995
N-(1-hydroxy-2-phenylpropan-2-yl)-2,3-dimethylbenzamide
CID 105058775
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517955
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide
CID 113275775
2,3-dimethylbenzohydrazide
CID 16790549
5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
CID 113434986
2-amino-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 115540629
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
CID 107846757
5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
CID 107864346
N-[3-(aminomethyl)pentan-3-yl]-3-iodo-2-methylbenzamide;hydrochloride
CID 119571130
2,3-dimethyl-N-(2-phenylpropan-2-yl)benzamide
CID 47444747

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide (CID 113346912) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide is CCC(CO)(CO)NC(=O)c1cccc(C)c1C.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide?
The InChIKey is USEWMWMUTKHPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-14(8-16,9-17)15-13(18)12-7-5-6-10(2)11(12)3/h5-7,16-17H,4,8-9H2,1-3H3,(H,15,18).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide has a molecular weight of 251.33 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide is sourced from PubChem (CID 113346912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).