2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid

C12H16N2O4 — CID 63061790

IUPAC2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
SMILESCCN(CCc1ccccc1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C12H16N2O4/c1-2-13(9-12(15)16)8-7-10-5-3-4-6-11(10)14(17)18/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKeyKTTMJXBHBSAVRT-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.54
Rot. Bonds7

About 2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid

2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid (PubChem CID 63061790) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
PubChem CID63061790
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
SMILESCCN(CCc1ccccc1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C12H16N2O4/c1-2-13(9-12(15)16)8-7-10-5-3-4-6-11(10)14(17)18/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKeyKTTMJXBHBSAVRT-UHFFFAOYSA-N
XLogP1.54
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[carboxymethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63645958
2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
CID 55218342
2-[(2-amino-2-oxoethyl)-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 107440708
2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
CID 61012209
2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid
CID 61012422
N-ethyl-N-[2-(2-nitrophenyl)ethyl]aniline;hydrochloride
CID 70525444
3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid
CID 63061615
3-[ethyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 61007834
N-ethyl-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide
CID 8682599
2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid
CID 79264890
2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008367
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid (CID 63061790) is 2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid is CCN(CCc1ccccc1[N+](=O)[O-])CC(=O)O.
What is the InChIKey of 2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid?
The InChIKey is KTTMJXBHBSAVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-13(9-12(15)16)8-7-10-5-3-4-6-11(10)14(17)18/h3-6H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid?
2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid has a molecular weight of 252.27 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 63061790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).