4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide

C12H17N3O4 — CID 78997172

IUPAC4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC(C)CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-8(5-6-16)14-10-4-3-9(12(17)13-2)7-11(10)15(18)19/h3-4,7-8,14,16H,5-6H2,1-2H3,(H,13,17)
InChIKeySPADJSCFPKABPO-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.14
Rot. Bonds6

About 4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide

4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide (PubChem CID 78997172) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
PubChem CID78997172
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC(C)CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-8(5-6-16)14-10-4-3-9(12(17)13-2)7-11(10)15(18)19/h3-4,7-8,14,16H,5-6H2,1-2H3,(H,13,17)
InChIKeySPADJSCFPKABPO-UHFFFAOYSA-N
XLogP1.14
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide
CID 115644193
N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308
N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990993
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969779
4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969756
4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
CID 83187762
methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate
CID 95149393
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
4-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide (CID 78997172) is 4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NC(C)CCO)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide?
The InChIKey is SPADJSCFPKABPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(5-6-16)14-10-4-3-9(12(17)13-2)7-11(10)15(18)19/h3-4,7-8,14,16H,5-6H2,1-2H3,(H,13,17).
What are the key properties of 4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide?
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide has a molecular weight of 267.28 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 78997172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).