1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone

C14H20N2O3 — CID 104613480

IUPAC1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
SMILESCCCCN(CC)c1ccc([N+](=O)[O-])c(C(C)=O)c1
InChIInChI=1S/C14H20N2O3/c1-4-6-9-15(5-2)12-7-8-14(16(18)19)13(10-12)11(3)17/h7-8,10H,4-6,9H2,1-3H3
InChIKeyMJYMPWBGPQXUKH-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.42
Rot. Bonds7

About 1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone

1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone (PubChem CID 104613480) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
PubChem CID104613480
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
SMILESCCCCN(CC)c1ccc([N+](=O)[O-])c(C(C)=O)c1
InChIInChI=1S/C14H20N2O3/c1-4-6-9-15(5-2)12-7-8-14(16(18)19)13(10-12)11(3)17/h7-8,10H,4-6,9H2,1-3H3
InChIKeyMJYMPWBGPQXUKH-UHFFFAOYSA-N
XLogP3.42
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.42
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

4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608
N-butyl-N-ethyl-3-iodo-4-nitroaniline
CID 106493796
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
CID 104529568
2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile
CID 113433123
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534
1-[4-[methyl(pentyl)amino]-2-nitrophenyl]ethanone
CID 104529539
3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol
CID 113468956
N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide
CID 61051050
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
CID 115499893
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 114900637

Frequently Asked Questions

What is the IUPAC name of 1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone (CID 104613480) is 1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone is CCCCN(CC)c1ccc([N+](=O)[O-])c(C(C)=O)c1.
What is the InChIKey of 1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone?
The InChIKey is MJYMPWBGPQXUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-6-9-15(5-2)12-7-8-14(16(18)19)13(10-12)11(3)17/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone?
1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone has a molecular weight of 264.32 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).