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

C13H18N2O4 — CID 115353228

IUPACmethyl 2-[2-(4-nitrophenyl)ethylamino]butanoate
SMILESCCC(NCCc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C13H18N2O4/c1-3-12(13(16)19-2)14-9-8-10-4-6-11(7-5-10)15(17)18/h4-7,12,14H,3,8-9H2,1-2H3
InChIKeyKJSZQMKHJIFYTQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.68
Rot. Bonds7

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

methyl 2-[2-(4-nitrophenyl)ethylamino]butanoate (PubChem CID 115353228) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 2-[2-(4-nitrophenyl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-nitrophenyl)ethylamino]butanoate
PubChem CID115353228
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 2-[2-(4-nitrophenyl)ethylamino]butanoate
SMILESCCC(NCCc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C13H18N2O4/c1-3-12(13(16)19-2)14-9-8-10-4-6-11(7-5-10)15(17)18/h4-7,12,14H,3,8-9H2,1-2H3
InChIKeyKJSZQMKHJIFYTQ-UHFFFAOYSA-N
XLogP1.68
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
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

ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate
CID 79037084
methyl 2-[2-(4-sulfamoylphenyl)ethylamino]butanoate
CID 115353271
methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate
CID 114242268
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120987128
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885
4-methoxy-4-methyl-N-[2-(4-nitrophenyl)ethyl]pentan-2-amine
CID 61220619
3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide
CID 81087222
2-ethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61220229
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-nitrophenyl)ethylamino]butanoate?
The IUPAC name of methyl 2-[2-(4-nitrophenyl)ethylamino]butanoate (CID 115353228) is methyl 2-[2-(4-nitrophenyl)ethylamino]butanoate.
What is the SMILES notation for methyl 2-[2-(4-nitrophenyl)ethylamino]butanoate?
The canonical SMILES for methyl 2-[2-(4-nitrophenyl)ethylamino]butanoate is CCC(NCCc1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of methyl 2-[2-(4-nitrophenyl)ethylamino]butanoate?
The InChIKey is KJSZQMKHJIFYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-12(13(16)19-2)14-9-8-10-4-6-11(7-5-10)15(17)18/h4-7,12,14H,3,8-9H2,1-2H3.
What are the key properties of methyl 2-[2-(4-nitrophenyl)ethylamino]butanoate?
methyl 2-[2-(4-nitrophenyl)ethylamino]butanoate has a molecular weight of 266.30 g/mol, XLogP of 1.68, 7 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]butanoate is sourced from PubChem (CID 115353228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).