4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide

C11H15N3O4 — CID 109388408

IUPAC4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide
SMILESCC(CO)N(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-7(6-15)13(2)11(16)8-3-4-9(12)10(5-8)14(17)18/h3-5,7,15H,6,12H2,1-2H3
InChIKeyNIFYXMYHCQMHQW-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.63
Rot. Bonds4

About 4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide

4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide (PubChem CID 109388408) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide
PubChem CID109388408
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide
SMILESCC(CO)N(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-7(6-15)13(2)11(16)8-3-4-9(12)10(5-8)14(17)18/h3-5,7,15H,6,12H2,1-2H3
InChIKeyNIFYXMYHCQMHQW-UHFFFAOYSA-N
XLogP0.63
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 46402417
4-amino-N-cyclopropyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 62159538
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577
4-amino-N-ethyl-3-nitro-N-phenylbenzamide
CID 60650996
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284
N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 104553488
4-hydrazinyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115987377
3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 103956182
4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 63861542
4-(dimethylamino)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 113344177
3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide
CID 62681818
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide (CID 109388408) is 4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide is CC(CO)N(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide?
The InChIKey is NIFYXMYHCQMHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-7(6-15)13(2)11(16)8-3-4-9(12)10(5-8)14(17)18/h3-5,7,15H,6,12H2,1-2H3.
What are the key properties of 4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide?
4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide has a molecular weight of 253.26 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 109388408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).