3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid

C14H20N2O5 — CID 79620877

IUPAC3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid
SMILESCCNCc1cc([N+](=O)[O-])ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-4-15-8-10-7-11(16(19)20)5-6-12(10)21-9-14(2,3)13(17)18/h5-7,15H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyYCSAMNPEDWMUCL-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.19
Rot. Bonds8

About 3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid

3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid (PubChem CID 79620877) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid
PubChem CID79620877
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid
SMILESCCNCc1cc([N+](=O)[O-])ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-4-15-8-10-7-11(16(19)20)5-6-12(10)21-9-14(2,3)13(17)18/h5-7,15H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyYCSAMNPEDWMUCL-UHFFFAOYSA-N
XLogP2.19
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.19
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

N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine
CID 103032712
2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472704
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
CID 60889390
N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396
N-[[2-(3-methylbut-3-enoxy)-5-nitrophenyl]methyl]ethanamine
CID 114471482
N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine
CID 55057838
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213
N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine
CID 104804629
N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
CID 60890172
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid (CID 79620877) is 3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid is CCNCc1cc([N+](=O)[O-])ccc1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is YCSAMNPEDWMUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-4-15-8-10-7-11(16(19)20)5-6-12(10)21-9-14(2,3)13(17)18/h5-7,15H,4,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid?
3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79620877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).