2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide

C14H21N3O4 — CID 106235516

IUPAC2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide
SMILESCCCC(NCCOCC(N)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-2-4-13(16-7-8-21-10-14(15)18)11-5-3-6-12(9-11)17(19)20/h3,5-6,9,13,16H,2,4,7-8,10H2,1H3,(H2,15,18)
InChIKeyGMIAZQXTEORKJL-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.53
Rot. Bonds10

About 2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide

2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide (PubChem CID 106235516) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide.

Molecular Properties

Compound Name2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide
PubChem CID106235516
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide
SMILESCCCC(NCCOCC(N)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-2-4-13(16-7-8-21-10-14(15)18)11-5-3-6-12(9-11)17(19)20/h3,5-6,9,13,16H,2,4,7-8,10H2,1H3,(H2,15,18)
InChIKeyGMIAZQXTEORKJL-UHFFFAOYSA-N
XLogP1.53
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(3-nitrophenyl)butylamino]propanamide
CID 43553174
2-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol
CID 103905367
N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine
CID 103905065
2-(3-nitrophenyl)pentanamide
CID 142403572
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 115902068
1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine
CID 61475117
5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 107270181
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine
CID 64603611
1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
CID 43204865
1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine
CID 106289625

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide?
The IUPAC name of 2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide (CID 106235516) is 2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide.
What is the SMILES notation for 2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide?
The canonical SMILES for 2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide is CCCC(NCCOCC(N)=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide?
The InChIKey is GMIAZQXTEORKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-2-4-13(16-7-8-21-10-14(15)18)11-5-3-6-12(9-11)17(19)20/h3,5-6,9,13,16H,2,4,7-8,10H2,1H3,(H2,15,18).
What are the key properties of 2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide?
2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide has a molecular weight of 295.34 g/mol, XLogP of 1.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide is sourced from PubChem (CID 106235516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).