1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone

C14H18N2O4 — CID 102863301

IUPAC1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1N(CCO)C1CCC1
InChIInChI=1S/C14H18N2O4/c1-10(18)13-9-12(16(19)20)5-6-14(13)15(7-8-17)11-3-2-4-11/h5-6,9,11,17H,2-4,7-8H2,1H3
InChIKeyLUIMYBFNRBFSOY-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.15
Rot. Bonds6

About 1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone

1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone (PubChem CID 102863301) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone
PubChem CID102863301
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1N(CCO)C1CCC1
InChIInChI=1S/C14H18N2O4/c1-10(18)13-9-12(16(19)20)5-6-14(13)15(7-8-17)11-3-2-4-11/h5-6,9,11,17H,2-4,7-8H2,1H3
InChIKeyLUIMYBFNRBFSOY-UHFFFAOYSA-N
XLogP2.15
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
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

2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid
CID 54994781
1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone
CID 62872294
1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone
CID 64520771
2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol
CID 102864279
2-[N-cyclobutyl-4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 102869037
3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol
CID 102846778
2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 102870405
2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 102861545
1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
CID 102846752
2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76935010
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone (CID 102863301) is 1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1N(CCO)C1CCC1.
What is the InChIKey of 1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone?
The InChIKey is LUIMYBFNRBFSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(18)13-9-12(16(19)20)5-6-14(13)15(7-8-17)11-3-2-4-11/h5-6,9,11,17H,2-4,7-8H2,1H3.
What are the key properties of 1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone?
1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone has a molecular weight of 278.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone is sourced from PubChem (CID 102863301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).