1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone

C12H17N3O3 — CID 98016149

IUPAC1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCCN(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-9(16)10-4-5-11(12(8-10)15(17)18)13-6-7-14(2)3/h4-5,8,13H,6-7H2,1-3H3
InChIKeyLJWQDHBLYZCDON-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.77
Rot. Bonds6

About 1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone

1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone (PubChem CID 98016149) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
PubChem CID98016149
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCCN(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-9(16)10-4-5-11(12(8-10)15(17)18)13-6-7-14(2)3/h4-5,8,13H,6-7H2,1-3H3
InChIKeyLJWQDHBLYZCDON-UHFFFAOYSA-N
XLogP1.77
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
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

methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide
CID 59529894
[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]methanol
CID 122538724
N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide
CID 133288010
4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide
CID 47446312
1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone
CID 133338387
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
CID 26437143
1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
CID 37104641
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate
CID 57397465

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone (CID 98016149) is 1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(NCCN(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone?
The InChIKey is LJWQDHBLYZCDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9(16)10-4-5-11(12(8-10)15(17)18)13-6-7-14(2)3/h4-5,8,13H,6-7H2,1-3H3.
What are the key properties of 1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone?
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone has a molecular weight of 251.29 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 98016149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).