methyl 2-[2-(4-nitrophenyl)ethylamino]acetate

C11H14N2O4 — CID 43519885

IUPACmethyl 2-[2-(4-nitrophenyl)ethylamino]acetate
SMILESCOC(=O)CNCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4/c1-17-11(14)8-12-7-6-9-2-4-10(5-3-9)13(15)16/h2-5,12H,6-8H2,1H3
InChIKeyPGYVLSNETKZCPU-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.90
Rot. Bonds6

About methyl 2-[2-(4-nitrophenyl)ethylamino]acetate

methyl 2-[2-(4-nitrophenyl)ethylamino]acetate (PubChem CID 43519885) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 2-[2-(4-nitrophenyl)ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-nitrophenyl)ethylamino]acetate
PubChem CID43519885
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namemethyl 2-[2-(4-nitrophenyl)ethylamino]acetate
SMILESCOC(=O)CNCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4/c1-17-11(14)8-12-7-6-9-2-4-10(5-3-9)13(15)16/h2-5,12H,6-8H2,1H3
InChIKeyPGYVLSNETKZCPU-UHFFFAOYSA-N
XLogP0.90
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
methyl 2-[2-(4-chlorophenyl)ethylamino]acetate
CID 54033204
N-(3-methylbutan-2-yl)-2-[2-(4-nitrophenyl)ethylamino]acetamide
CID 61489263
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
methyl 2-[2-(4-acetamidophenyl)ethylamino]acetate
CID 165487144
methyl 2-[2-(4-ethoxyphenyl)ethylamino]acetate
CID 115233033
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
2-(methylamino)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61219292
4-[2-(4-nitrophenyl)ethylamino]butan-2-ol
CID 64912488
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095
N-ethyl-3-[2-(4-nitrophenyl)ethylamino]propanamide
CID 62325144
3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61221202

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-nitrophenyl)ethylamino]acetate?
The IUPAC name of methyl 2-[2-(4-nitrophenyl)ethylamino]acetate (CID 43519885) is methyl 2-[2-(4-nitrophenyl)ethylamino]acetate.
What is the SMILES notation for methyl 2-[2-(4-nitrophenyl)ethylamino]acetate?
The canonical SMILES for methyl 2-[2-(4-nitrophenyl)ethylamino]acetate is COC(=O)CNCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[2-(4-nitrophenyl)ethylamino]acetate?
The InChIKey is PGYVLSNETKZCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-17-11(14)8-12-7-6-9-2-4-10(5-3-9)13(15)16/h2-5,12H,6-8H2,1H3.
What are the key properties of methyl 2-[2-(4-nitrophenyl)ethylamino]acetate?
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate has a molecular weight of 238.24 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-nitrophenyl)ethylamino]acetate is sourced from PubChem (CID 43519885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).