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

C13H20N2O3 — CID 107864346

IUPAC5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
SMILESCCC(CO)(CO)NC(=O)c1cc(N)ccc1C
InChIInChI=1S/C13H20N2O3/c1-3-13(7-16,8-17)15-12(18)11-6-10(14)5-4-9(11)2/h4-6,16-17H,3,7-8,14H2,1-2H3,(H,15,18)
InChIKeyFHZXKTANQFLNCK-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.44
Rot. Bonds5

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

5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide (PubChem CID 107864346) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
PubChem CID107864346
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
SMILESCCC(CO)(CO)NC(=O)c1cc(N)ccc1C
InChIInChI=1S/C13H20N2O3/c1-3-13(7-16,8-17)15-12(18)11-6-10(14)5-4-9(11)2/h4-6,16-17H,3,7-8,14H2,1-2H3,(H,15,18)
InChIKeyFHZXKTANQFLNCK-UHFFFAOYSA-N
XLogP0.44
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
CID 113434986
4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
CID 107843435
5-amino-N-(3-carbamoylpentan-3-yl)-2-methylbenzamide
CID 120629582
5-amino-N-(1-hydroxy-2-phenylpropan-2-yl)-2-methylbenzamide
CID 105057681
5-amino-N-(2,2-dimethylbutyl)-2-methylbenzamide
CID 103459942
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide
CID 119570598
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide
CID 113346912
methyl 2-[(5-amino-2-methylbenzoyl)amino]acetate
CID 61291717
5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-3-yl)-2-methylbenzamide
CID 65310396
5-amino-N-carbamoyl-2-methylbenzamide
CID 130015000
5-amino-2-bromo-N-(1-hydroxy-2-methylbutan-2-yl)benzamide
CID 64549076
2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide
CID 114007995

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide?
The IUPAC name of 5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide (CID 107864346) is 5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide.
What is the SMILES notation for 5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide?
The canonical SMILES for 5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide is CCC(CO)(CO)NC(=O)c1cc(N)ccc1C.
What is the InChIKey of 5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide?
The InChIKey is FHZXKTANQFLNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-13(7-16,8-17)15-12(18)11-6-10(14)5-4-9(11)2/h4-6,16-17H,3,7-8,14H2,1-2H3,(H,15,18).
What are the key properties of 5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide?
5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide has a molecular weight of 252.31 g/mol, XLogP of 0.44, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 107864346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).