3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide

C13H19N3O4 — CID 82988605

IUPAC3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
SMILESCCC(C)(O)CNc1cc(C(=O)NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-4-13(2,18)8-15-10-7-9(12(17)14-3)5-6-11(10)16(19)20/h5-7,15,18H,4,8H2,1-3H3,(H,14,17)
InChIKeyOQSMBEYIEWMPHS-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.53
Rot. Bonds6

About 3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide

3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide (PubChem CID 82988605) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
PubChem CID82988605
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
SMILESCCC(C)(O)CNc1cc(C(=O)NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-4-13(2,18)8-15-10-7-9(12(17)14-3)5-6-11(10)16(19)20/h5-7,15,18H,4,8H2,1-3H3,(H,14,17)
InChIKeyOQSMBEYIEWMPHS-UHFFFAOYSA-N
XLogP1.53
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.53
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

3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide
CID 82988408
3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid
CID 106148823
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide
CID 82992838
N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide
CID 82988873
N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82988737
3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
CID 106128772

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide (CID 82988605) is 3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide is CCC(C)(O)CNc1cc(C(=O)NC)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide?
The InChIKey is OQSMBEYIEWMPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-13(2,18)8-15-10-7-9(12(17)14-3)5-6-11(10)16(19)20/h5-7,15,18H,4,8H2,1-3H3,(H,14,17).
What are the key properties of 3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide?
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide has a molecular weight of 281.31 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 82988605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).