1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone

C13H18N2O4 — CID 112754463

IUPAC1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
SMILESCOC(C)CN(C)c1ccc([N+](=O)[O-])c(C(C)=O)c1
InChIInChI=1S/C13H18N2O4/c1-9(19-4)8-14(3)11-5-6-13(15(17)18)12(7-11)10(2)16/h5-7,9H,8H2,1-4H3
InChIKeyJDCACDYHGICAPK-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.27
Rot. Bonds6

About 1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone

1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone (PubChem CID 112754463) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
PubChem CID112754463
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
SMILESCOC(C)CN(C)c1ccc([N+](=O)[O-])c(C(C)=O)c1
InChIInChI=1S/C13H18N2O4/c1-9(19-4)8-14(3)11-5-6-13(15(17)18)12(7-11)10(2)16/h5-7,9H,8H2,1-4H3
InChIKeyJDCACDYHGICAPK-UHFFFAOYSA-N
XLogP2.27
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534
1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104529655
methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate
CID 133439107
1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone
CID 104613559
1-[4-[methyl(pentyl)amino]-2-nitrophenyl]ethanone
CID 104529539
1-N,4-N-bis(2-methoxypropyl)-1-N,4-N-dimethylbenzene-1,4-diamine
CID 70177218
2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile
CID 113433123
1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone
CID 104613484
1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104613603
1-(3-amino-N-methyl-4-nitroanilino)propan-2-ol
CID 106751642
methyl 2-(3-acetyl-4-nitrophenyl)propanoate
CID 57255171
1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
CID 104613480

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone (CID 112754463) is 1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone is COC(C)CN(C)c1ccc([N+](=O)[O-])c(C(C)=O)c1.
What is the InChIKey of 1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone?
The InChIKey is JDCACDYHGICAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(19-4)8-14(3)11-5-6-13(15(17)18)12(7-11)10(2)16/h5-7,9H,8H2,1-4H3.
What are the key properties of 1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone?
1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone has a molecular weight of 266.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone is sourced from PubChem (CID 112754463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).