ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate

C14H20N2O5 — CID 60677428

IUPACethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C14H20N2O5/c1-3-21-14(17)5-4-8-15-10-11-9-12(16(18)19)6-7-13(11)20-2/h6-7,9,15H,3-5,8,10H2,1-2H3
InChIKeyOVGZVCKJMDFEPD-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.04
Rot. Bonds9

About ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate

ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate (PubChem CID 60677428) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
PubChem CID60677428
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Nameethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C14H20N2O5/c1-3-21-14(17)5-4-8-15-10-11-9-12(16(18)19)6-7-13(11)20-2/h6-7,9,15H,3-5,8,10H2,1-2H3
InChIKeyOVGZVCKJMDFEPD-UHFFFAOYSA-N
XLogP2.04
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl carbamate
CID 83210722
2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine
CID 115518236
5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine
CID 115518854
3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83113340
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
CID 3985302
ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate
CID 114381346
2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082654
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate (CID 60677428) is ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate is CCOC(=O)CCCNCc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate?
The InChIKey is OVGZVCKJMDFEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-21-14(17)5-4-8-15-10-11-9-12(16(18)19)6-7-13(11)20-2/h6-7,9,15H,3-5,8,10H2,1-2H3.
What are the key properties of ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate?
ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate has a molecular weight of 296.32 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate is sourced from PubChem (CID 60677428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).