2-(2-amino-2-methylbutoxy)-5-nitrobenzamide

C12H17N3O4 — CID 64574498

IUPAC2-(2-amino-2-methylbutoxy)-5-nitrobenzamide
SMILESCCC(C)(N)COc1ccc([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C12H17N3O4/c1-3-12(2,14)7-19-10-5-4-8(15(17)18)6-9(10)11(13)16/h4-6H,3,7,14H2,1-2H3,(H2,13,16)
InChIKeyXIIQIBLUTFIJDW-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.20
Rot. Bonds6

About 2-(2-amino-2-methylbutoxy)-5-nitrobenzamide

2-(2-amino-2-methylbutoxy)-5-nitrobenzamide (PubChem CID 64574498) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-(2-amino-2-methylbutoxy)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(2-amino-2-methylbutoxy)-5-nitrobenzamide
PubChem CID64574498
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name2-(2-amino-2-methylbutoxy)-5-nitrobenzamide
SMILESCCC(C)(N)COc1ccc([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C12H17N3O4/c1-3-12(2,14)7-19-10-5-4-8(15(17)18)6-9(10)11(13)16/h4-6H,3,7,14H2,1-2H3,(H2,13,16)
InChIKeyXIIQIBLUTFIJDW-UHFFFAOYSA-N
XLogP1.20
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.20
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

2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine
CID 64573643
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
CID 139678174
2-aminooxy-5-nitrobenzamide
CID 79421918
5-nitro-2-(trifluoromethoxy)benzamide
CID 131869132
4-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide
CID 82999750
1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine
CID 64574065
2-[(2-fluorophenyl)methoxy]-5-nitrobenzamide
CID 91681710
1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
CID 114491767
2-ethyl-4-nitrobenzamide
CID 22004501
N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide
CID 76935214
2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid
CID 79792901
[2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate
CID 174949637

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-methylbutoxy)-5-nitrobenzamide?
The IUPAC name of 2-(2-amino-2-methylbutoxy)-5-nitrobenzamide (CID 64574498) is 2-(2-amino-2-methylbutoxy)-5-nitrobenzamide.
What is the SMILES notation for 2-(2-amino-2-methylbutoxy)-5-nitrobenzamide?
The canonical SMILES for 2-(2-amino-2-methylbutoxy)-5-nitrobenzamide is CCC(C)(N)COc1ccc([N+](=O)[O-])cc1C(N)=O.
What is the InChIKey of 2-(2-amino-2-methylbutoxy)-5-nitrobenzamide?
The InChIKey is XIIQIBLUTFIJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-12(2,14)7-19-10-5-4-8(15(17)18)6-9(10)11(13)16/h4-6H,3,7,14H2,1-2H3,(H2,13,16).
What are the key properties of 2-(2-amino-2-methylbutoxy)-5-nitrobenzamide?
2-(2-amino-2-methylbutoxy)-5-nitrobenzamide has a molecular weight of 267.29 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-methylbutoxy)-5-nitrobenzamide is sourced from PubChem (CID 64574498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).