ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate

C14H20N2O6 — CID 3985302

IUPACethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O6/c1-4-22-14(17)5-6-15-9-10-7-12(20-2)13(21-3)8-11(10)16(18)19/h7-8,15H,4-6,9H2,1-3H3
InChIKeyKWZAEECLDGADQH-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.65
Rot. Bonds9

About ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate

ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate (PubChem CID 3985302) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
PubChem CID3985302
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Nameethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O6/c1-4-22-14(17)5-6-15-9-10-7-12(20-2)13(21-3)8-11(10)16(18)19/h7-8,15H,4-6,9H2,1-3H3
InChIKeyKWZAEECLDGADQH-UHFFFAOYSA-N
XLogP1.65
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120913188
ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
CID 60677428
N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449
ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate
CID 114381346
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
CID 90486184
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide
CID 89253886
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
CID 107260005
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate
CID 163504396
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate
CID 171024460

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate?
The IUPAC name of ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate (CID 3985302) is ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate?
The canonical SMILES for ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate is CCOC(=O)CCNCc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate?
The InChIKey is KWZAEECLDGADQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-4-22-14(17)5-6-15-9-10-7-12(20-2)13(21-3)8-11(10)16(18)19/h7-8,15H,4-6,9H2,1-3H3.
What are the key properties of ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate?
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate has a molecular weight of 312.32 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate is sourced from PubChem (CID 3985302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).