1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone

C14H20N2O3 — CID 43247588

IUPAC1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
SMILESCCN(CC(C)C)c1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-5-15(9-10(2)3)13-7-6-12(11(4)17)8-14(13)16(18)19/h6-8,10H,5,9H2,1-4H3
InChIKeyGWMNVAVLFYSSCS-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.28
Rot. Bonds6

About 1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone

1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone (PubChem CID 43247588) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
PubChem CID43247588
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
SMILESCCN(CC(C)C)c1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-5-15(9-10(2)3)13-7-6-12(11(4)17)8-14(13)16(18)19/h6-8,10H,5,9H2,1-4H3
InChIKeyGWMNVAVLFYSSCS-UHFFFAOYSA-N
XLogP3.28
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.28
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

1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43272207
1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone
CID 55132067
1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
CID 61446424
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(4-methoxyphenyl)acetamide
CID 9113931
1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
CID 43541256
4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide
CID 175146658
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide
CID 9113458
(E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid
CID 90457140
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648

Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone (CID 43247588) is 1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone is CCN(CC(C)C)c1ccc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone?
The InChIKey is GWMNVAVLFYSSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-5-15(9-10(2)3)13-7-6-12(11(4)17)8-14(13)16(18)19/h6-8,10H,5,9H2,1-4H3.
What are the key properties of 1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone?
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone has a molecular weight of 264.32 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 43247588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).