2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide

C14H21N3O4 — CID 43472704

IUPAC2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1ccc([N+](=O)[O-])cc1CNCC
InChIInChI=1S/C14H21N3O4/c1-3-7-16-14(18)10-21-13-6-5-12(17(19)20)8-11(13)9-15-4-2/h5-6,8,15H,3-4,7,9-10H2,1-2H3,(H,16,18)
InChIKeyFTBZEJHWBRKVFO-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.61
Rot. Bonds9

About 2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide

2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide (PubChem CID 43472704) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide.

Molecular Properties

Compound Name2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
PubChem CID43472704
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1ccc([N+](=O)[O-])cc1CNCC
InChIInChI=1S/C14H21N3O4/c1-3-7-16-14(18)10-21-13-6-5-12(17(19)20)8-11(13)9-15-4-2/h5-6,8,15H,3-4,7,9-10H2,1-2H3,(H,16,18)
InChIKeyFTBZEJHWBRKVFO-UHFFFAOYSA-N
XLogP1.61
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
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-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472891
N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 61485850
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid
CID 79620877
2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
CID 60889390
N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396
N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine
CID 55057838
2-[4-methoxy-2-(propylaminomethyl)phenoxy]-N-propylacetamide
CID 43276397
2-(2-methoxy-5-nitrophenoxy)-N-pentylacetamide
CID 8566633
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide?
The IUPAC name of 2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide (CID 43472704) is 2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide.
What is the SMILES notation for 2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide?
The canonical SMILES for 2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide is CCCNC(=O)COc1ccc([N+](=O)[O-])cc1CNCC.
What is the InChIKey of 2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide?
The InChIKey is FTBZEJHWBRKVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-7-16-14(18)10-21-13-6-5-12(17(19)20)8-11(13)9-15-4-2/h5-6,8,15H,3-4,7,9-10H2,1-2H3,(H,16,18).
What are the key properties of 2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide?
2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide has a molecular weight of 295.34 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide is sourced from PubChem (CID 43472704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).