1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone

C13H18N2O4 — CID 55129442

IUPAC1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone
SMILESCCN(CCOC)c1ccc([N+](=O)[O-])cc1C(C)=O
InChIInChI=1S/C13H18N2O4/c1-4-14(7-8-19-3)13-6-5-11(15(17)18)9-12(13)10(2)16/h5-6,9H,4,7-8H2,1-3H3
InChIKeyPLZUWYBFMWFPBJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.27
Rot. Bonds7

About 1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone

1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone (PubChem CID 55129442) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone
PubChem CID55129442
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone
SMILESCCN(CCOC)c1ccc([N+](=O)[O-])cc1C(C)=O
InChIInChI=1S/C13H18N2O4/c1-4-14(7-8-19-3)13-6-5-11(15(17)18)9-12(13)10(2)16/h5-6,9H,4,7-8H2,1-3H3
InChIKeyPLZUWYBFMWFPBJ-UHFFFAOYSA-N
XLogP2.27
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 77017432
2-(diethylamino)-N-hydroxy-5-nitrobenzamide
CID 91678196
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
2-(2-acetylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate
CID 16797114
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 82951285
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
2-[2-chloro-N-(2-methoxyethyl)-4-nitroanilino]ethanol
CID 115672534
N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
CID 60793265
2-[ethyl(2-methoxyethyl)amino]-5-fluorobenzoic acid
CID 61446574
1-[3-bromo-4-[ethyl(2-methoxyethyl)amino]phenyl]ethanone
CID 62908123
4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline
CID 107081496
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 29198574

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone (CID 55129442) is 1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone is CCN(CCOC)c1ccc([N+](=O)[O-])cc1C(C)=O.
What is the InChIKey of 1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone?
The InChIKey is PLZUWYBFMWFPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-14(7-8-19-3)13-6-5-11(15(17)18)9-12(13)10(2)16/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone?
1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone has a molecular weight of 266.30 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone is sourced from PubChem (CID 55129442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).