2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide

C13H19N3O4 — CID 60780427

IUPAC2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide
SMILESCCOc1ccc(NC(=O)C(N)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-4-20-9-5-6-10(11(7-9)16(18)19)15-13(17)12(14)8(2)3/h5-8,12H,4,14H2,1-3H3,(H,15,17)
InChIKeyXYPNLLUJPDUJRC-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.92
Rot. Bonds6

About 2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide

2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide (PubChem CID 60780427) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide
PubChem CID60780427
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide
SMILESCCOc1ccc(NC(=O)C(N)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-4-20-9-5-6-10(11(7-9)16(18)19)15-13(17)12(14)8(2)3/h5-8,12H,4,14H2,1-3H3,(H,15,17)
InChIKeyXYPNLLUJPDUJRC-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
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

ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
CID 61179807
N-(4-ethoxy-2-nitrophenyl)-2-(4-phenoxyphenoxy)propanamide
CID 18837892
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
(2R)-N-(4-ethoxy-2-nitrophenyl)-2-phenoxybutanamide
CID 7409386
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide
CID 61155628
2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide
CID 43711584
4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate
CID 7175755
(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide
CID 61179992

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide?
The IUPAC name of 2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide (CID 60780427) is 2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide?
The canonical SMILES for 2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide is CCOc1ccc(NC(=O)C(N)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide?
The InChIKey is XYPNLLUJPDUJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-20-9-5-6-10(11(7-9)16(18)19)15-13(17)12(14)8(2)3/h5-8,12H,4,14H2,1-3H3,(H,15,17).
What are the key properties of 2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide?
2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide has a molecular weight of 281.31 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide is sourced from PubChem (CID 60780427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).