3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide

C12H17N3O4 — CID 82989302

IUPAC3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(OCC(C)(C)N)c1
InChIInChI=1S/C12H17N3O4/c1-12(2,13)7-19-10-6-8(11(16)14-3)4-5-9(10)15(17)18/h4-6H,7,13H2,1-3H3,(H,14,16)
InChIKeyJLNHJKJQLPAMJW-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.07
Rot. Bonds5

About 3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide

3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide (PubChem CID 82989302) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide
PubChem CID82989302
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(OCC(C)(C)N)c1
InChIInChI=1S/C12H17N3O4/c1-12(2,13)7-19-10-6-8(11(16)14-3)4-5-9(10)15(17)18/h4-6H,7,13H2,1-3H3,(H,14,16)
InChIKeyJLNHJKJQLPAMJW-UHFFFAOYSA-N
XLogP1.07
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.07
H-Bond Donors ≤ 52
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-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide
CID 82999750
4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide
CID 82993103
3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide
CID 82990355
4-(2-amino-2-methylpropoxy)-3-nitrobenzamide
CID 64537194
3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide
CID 82988408
N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
CID 82989535
N-(1-amino-2-cyclopropylpropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737293
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate
CID 178092530
N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide
CID 82988873
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
CID 64538603
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide (CID 82989302) is 3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide is CNC(=O)c1ccc([N+](=O)[O-])c(OCC(C)(C)N)c1.
What is the InChIKey of 3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide?
The InChIKey is JLNHJKJQLPAMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,13)7-19-10-6-8(11(16)14-3)4-5-9(10)15(17)18/h4-6H,7,13H2,1-3H3,(H,14,16).
What are the key properties of 3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide?
3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide has a molecular weight of 267.29 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 82989302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).