2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide

C13H19N3O3 — CID 54057477

IUPAC2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide
SMILESCNC(C(N)=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)9-6-5-8(7-10(9)16(18)19)11(15-4)12(14)17/h5-7,11,15H,1-4H3,(H2,14,17)
InChIKeyLXGUEEDQUVSKPO-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.64
Rot. Bonds4

About 2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide

2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide (PubChem CID 54057477) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide.

Molecular Properties

Compound Name2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide
PubChem CID54057477
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide
SMILESCNC(C(N)=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)9-6-5-8(7-10(9)16(18)19)11(15-4)12(14)17/h5-7,11,15H,1-4H3,(H2,14,17)
InChIKeyLXGUEEDQUVSKPO-UHFFFAOYSA-N
XLogP1.64
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2R)-2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
CID 119370387
2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
CID 119349173
4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453941
N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride
CID 119529489
2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
CID 119350479
4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78838149
1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119357035
(2R)-1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119372210
(1R)-N-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 165351611
methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 36545358
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide?
The IUPAC name of 2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide (CID 54057477) is 2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide.
What is the SMILES notation for 2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide?
The canonical SMILES for 2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide is CNC(C(N)=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide?
The InChIKey is LXGUEEDQUVSKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)9-6-5-8(7-10(9)16(18)19)11(15-4)12(14)17/h5-7,11,15H,1-4H3,(H2,14,17).
What are the key properties of 2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide?
2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide has a molecular weight of 265.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide is sourced from PubChem (CID 54057477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).