2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone

C14H20N2O3 — CID 43219886

IUPAC2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone
SMILESCCCCN(CC)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3/c1-3-5-9-15(4-2)11-14(17)12-7-6-8-13(10-12)16(18)19/h6-8,10H,3-5,9,11H2,1-2H3
InChIKeyDAIDDFCBVVLWQH-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.90
Rot. Bonds8

About 2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone

2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone (PubChem CID 43219886) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone
PubChem CID43219886
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone
SMILESCCCCN(CC)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3/c1-3-5-9-15(4-2)11-14(17)12-7-6-8-13(10-12)16(18)19/h6-8,10H,3-5,9,11H2,1-2H3
InChIKeyDAIDDFCBVVLWQH-UHFFFAOYSA-N
XLogP2.90
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62035133
1-(3-aminophenyl)-2-[butyl(ethyl)amino]ethanone
CID 82071639
1-(3-nitrophenyl)hexan-1-one
CID 12026868
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone
CID 63699021
2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794170
N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide
CID 57236294
2-[methyl(2-methylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 63965089
1-(3-nitrophenyl)-2-pentylsulfanylethanone
CID 107752547
2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 62029393
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]acetamide
CID 62050793
(3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one
CID 100969148

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone (CID 43219886) is 2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone is CCCCN(CC)CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone?
The InChIKey is DAIDDFCBVVLWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-5-9-15(4-2)11-14(17)12-7-6-8-13(10-12)16(18)19/h6-8,10H,3-5,9,11H2,1-2H3.
What are the key properties of 2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone?
2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone has a molecular weight of 264.32 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 43219886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).