4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide

C12H18N2O4 — CID 107843435

IUPAC4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
SMILESCc1cc(N)ccc1C(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H18N2O4/c1-8-4-9(13)2-3-10(8)11(18)14-12(5-15,6-16)7-17/h2-4,15-17H,5-7,13H2,1H3,(H,14,18)
InChIKeyAIBRZSOHFNOANA-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.98
Rot. Bonds5

About 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide

4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide (PubChem CID 107843435) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
PubChem CID107843435
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
SMILESCc1cc(N)ccc1C(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H18N2O4/c1-8-4-9(13)2-3-10(8)11(18)14-12(5-15,6-16)7-17/h2-4,15-17H,5-7,13H2,1H3,(H,14,18)
InChIKeyAIBRZSOHFNOANA-UHFFFAOYSA-N
XLogP-0.98
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
CID 107864346
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide
CID 114008483
4-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzamide
CID 106095391
2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide
CID 114007995
4-amino-N-[2-(carbamoylamino)ethyl]-2-methylbenzamide
CID 83108050
4-amino-N-(5-hydroxypentyl)-2-methylbenzamide
CID 107316298
4-amino-N-[(2R)-1-hydroxybutan-2-yl]-2-methylbenzamide
CID 107211238
4-amino-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methylbenzamide
CID 103965180
4-amino-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)benzamide
CID 79551946
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide
CID 114008304
3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
CID 114008008
2-amino-5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
CID 107843370

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide?
The IUPAC name of 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide (CID 107843435) is 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide.
What is the SMILES notation for 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide?
The canonical SMILES for 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide is Cc1cc(N)ccc1C(=O)NC(CO)(CO)CO.
What is the InChIKey of 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide?
The InChIKey is AIBRZSOHFNOANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8-4-9(13)2-3-10(8)11(18)14-12(5-15,6-16)7-17/h2-4,15-17H,5-7,13H2,1H3,(H,14,18).
What are the key properties of 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide?
4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide has a molecular weight of 254.29 g/mol, XLogP of -0.98, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 107843435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).