methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate

C13H18N2O5 — CID 63184664

IUPACmethyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate
SMILESCNC(COc1cc(C)c([N+](=O)[O-])cc1C)C(=O)OC
InChIInChI=1S/C13H18N2O5/c1-8-6-12(9(2)5-11(8)15(17)18)20-7-10(14-3)13(16)19-4/h5-6,10,14H,7H2,1-4H3
InChIKeyQXAZHWPGIGOZQT-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.35
Rot. Bonds6

About methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate

methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate (PubChem CID 63184664) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate
PubChem CID63184664
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Namemethyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate
SMILESCNC(COc1cc(C)c([N+](=O)[O-])cc1C)C(=O)OC
InChIInChI=1S/C13H18N2O5/c1-8-6-12(9(2)5-11(8)15(17)18)20-7-10(14-3)13(16)19-4/h5-6,10,14H,7H2,1-4H3
InChIKeyQXAZHWPGIGOZQT-UHFFFAOYSA-N
XLogP1.35
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
CID 65277371
methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
CID 103484044
1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene
CID 64995895
3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
CID 63180569
1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene
CID 65011716
methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63040907
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
CID 114417820
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
6-(2,5-dimethyl-4-nitrophenoxy)hexan-1-ol
CID 103867890
4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid
CID 76987974
methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63599736
4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062337

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate?
The IUPAC name of methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate (CID 63184664) is methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate.
What is the SMILES notation for methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate?
The canonical SMILES for methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate is CNC(COc1cc(C)c([N+](=O)[O-])cc1C)C(=O)OC.
What is the InChIKey of methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate?
The InChIKey is QXAZHWPGIGOZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8-6-12(9(2)5-11(8)15(17)18)20-7-10(14-3)13(16)19-4/h5-6,10,14H,7H2,1-4H3.
What are the key properties of methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate?
methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate has a molecular weight of 282.30 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate is sourced from PubChem (CID 63184664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).