1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone

C17H18N2O5 — CID 133287848

IUPAC1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
SMILESCOc1ccc(O)c(C(C)Nc2ccc(C(C)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O5/c1-10(14-9-13(24-3)5-7-17(14)21)18-15-6-4-12(11(2)20)8-16(15)19(22)23/h4-10,18,21H,1-3H3
InChIKeyBJYVDLVKCZVVJL-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.68
Rot. Bonds6

About 1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone

1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone (PubChem CID 133287848) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
PubChem CID133287848
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
SMILESCOc1ccc(O)c(C(C)Nc2ccc(C(C)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O5/c1-10(14-9-13(24-3)5-7-17(14)21)18-15-6-4-12(11(2)20)8-16(15)19(22)23/h4-10,18,21H,1-3H3
InChIKeyBJYVDLVKCZVVJL-UHFFFAOYSA-N
XLogP3.68
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
CID 26437143
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline
CID 43433076
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
2-[1-(hydroxyamino)ethyl]-4-methoxyphenol
CID 82685754
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
4-methoxy-2-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 62867174
4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline
CID 103946648
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone
CID 9107766
N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43785484

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone (CID 133287848) is 1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone is COc1ccc(O)c(C(C)Nc2ccc(C(C)=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone?
The InChIKey is BJYVDLVKCZVVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-10(14-9-13(24-3)5-7-17(14)21)18-15-6-4-12(11(2)20)8-16(15)19(22)23/h4-10,18,21H,1-3H3.
What are the key properties of 1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone?
1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone has a molecular weight of 330.34 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 133287848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).