3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide

C14H21N3O4 — CID 60958265

IUPAC3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide
SMILESCCNCc1ccc(OCCC(=O)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-4-15-10-11-5-6-13(12(9-11)17(19)20)21-8-7-14(18)16(2)3/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeySTGPIYQCGYPNGV-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.56
Rot. Bonds8

About 3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide

3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide (PubChem CID 60958265) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide
PubChem CID60958265
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide
SMILESCCNCc1ccc(OCCC(=O)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-4-15-10-11-5-6-13(12(9-11)17(19)20)21-8-7-14(18)16(2)3/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeySTGPIYQCGYPNGV-UHFFFAOYSA-N
XLogP1.56
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.56
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

N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide
CID 63890093
N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine
CID 61481455
5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62229147
N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882373
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
CID 60960799
N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine
CID 65460286
1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114491610
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine
CID 63055852
1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine
CID 43383665

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide?
The IUPAC name of 3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide (CID 60958265) is 3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide is CCNCc1ccc(OCCC(=O)N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide?
The InChIKey is STGPIYQCGYPNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-15-10-11-5-6-13(12(9-11)17(19)20)21-8-7-14(18)16(2)3/h5-6,9,15H,4,7-8,10H2,1-3H3.
What are the key properties of 3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide?
3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide has a molecular weight of 295.34 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide is sourced from PubChem (CID 60958265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).