1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone

C14H20N2O4 — CID 61446424

IUPAC1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
SMILESCCCCN(CCO)c1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-3-4-7-15(8-9-17)13-6-5-12(11(2)18)10-14(13)16(19)20/h5-6,10,17H,3-4,7-9H2,1-2H3
InChIKeyYUCFORTWZXOGPY-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.40
Rot. Bonds8

About 1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone

1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone (PubChem CID 61446424) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
PubChem CID61446424
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
SMILESCCCCN(CCO)c1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-3-4-7-15(8-9-17)13-6-5-12(11(2)18)10-14(13)16(19)20/h5-6,10,17H,3-4,7-9H2,1-2H3
InChIKeyYUCFORTWZXOGPY-UHFFFAOYSA-N
XLogP2.40
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.40
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-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
1-[4-[butyl(2-hydroxyethyl)amino]-3-fluorophenyl]ethanone
CID 61446469
[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
2-(N-butyl-5-chloro-2-nitroanilino)ethanol
CID 113316454
1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
CID 102846752
N,N-dibutyl-4-(chloromethyl)-2-nitroaniline
CID 28983406
2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol
CID 61426082
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
2-(N-butyl-2-methyl-5-nitroanilino)ethanol
CID 55091699

Frequently Asked Questions

What is the IUPAC name of 1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone (CID 61446424) is 1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone is CCCCN(CCO)c1ccc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone?
The InChIKey is YUCFORTWZXOGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-4-7-15(8-9-17)13-6-5-12(11(2)18)10-14(13)16(19)20/h5-6,10,17H,3-4,7-9H2,1-2H3.
What are the key properties of 1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone?
1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone has a molecular weight of 280.32 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 61446424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).