1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone

C17H17ClN2O4 — CID 9183786

IUPAC1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)CCOc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17ClN2O4/c1-12(21)13-3-8-16(17(11-13)20(22)23)19(2)9-10-24-15-6-4-14(18)5-7-15/h3-8,11H,9-10H2,1-2H3
InChIKeyOFKPIFCSTNQNGD-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.97
Rot. Bonds7

About 1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone

1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone (PubChem CID 9183786) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone
PubChem CID9183786
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)CCOc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17ClN2O4/c1-12(21)13-3-8-16(17(11-13)20(22)23)19(2)9-10-24-15-6-4-14(18)5-7-15/h3-8,11H,9-10H2,1-2H3
InChIKeyOFKPIFCSTNQNGD-UHFFFAOYSA-N
XLogP3.97
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.97
H-Bond Donors ≤ 50
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

1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide
CID 27795603
4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide
CID 26448917
1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43272207
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile
CID 78795191
methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
CID 13450227
1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanone
CID 43565070
2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620204
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone (CID 9183786) is 1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N(C)CCOc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone?
The InChIKey is OFKPIFCSTNQNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-12(21)13-3-8-16(17(11-13)20(22)23)19(2)9-10-24-15-6-4-14(18)5-7-15/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone?
1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone has a molecular weight of 348.79 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 9183786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).