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

C13H19N3O4 — CID 82999750

IUPAC4-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide
SMILESCCC(C)(N)COc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-4-13(2,14)8-20-11-6-5-9(12(17)15-3)7-10(11)16(18)19/h5-7H,4,8,14H2,1-3H3,(H,15,17)
InChIKeyZXFGQDDFUBBLFC-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.46
Rot. Bonds6

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

4-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide (PubChem CID 82999750) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide
PubChem CID82999750
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide
SMILESCCC(C)(N)COc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-4-13(2,14)8-20-11-6-5-9(12(17)15-3)7-10(11)16(18)19/h5-7H,4,8,14H2,1-3H3,(H,15,17)
InChIKeyZXFGQDDFUBBLFC-UHFFFAOYSA-N
XLogP1.46
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.46
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-ethylbutoxy)-N-methyl-3-nitrobenzamide
CID 82993103
3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide
CID 82990355
3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide
CID 82989302
1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine
CID 64574065
4-(2-amino-2-methylpropoxy)-3-nitrobenzamide
CID 64537194
4-[(1-aminocyclopentyl)methoxy]-N-methyl-3-nitrobenzamide
CID 82993102
2-(2-amino-2-methylbutoxy)-5-nitrobenzamide
CID 64574498
N-[3-(bromomethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 114315382
4-[2-(aminomethyl)cyclopentyl]oxy-N-methyl-3-nitrobenzamide
CID 82993104
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide
CID 82999537
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide
CID 115624698

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide (CID 82999750) is 4-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide is CCC(C)(N)COc1ccc(C(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide?
The InChIKey is ZXFGQDDFUBBLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-13(2,14)8-20-11-6-5-9(12(17)15-3)7-10(11)16(18)19/h5-7H,4,8,14H2,1-3H3,(H,15,17).
What are the key properties of 4-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide?
4-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide has a molecular weight of 281.31 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 82999750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).