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

C13H18N2O4 — CID 55218342

IUPAC2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
SMILESCCCN(CCc1ccccc1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-2-8-14(10-13(16)17)9-7-11-5-3-4-6-12(11)15(18)19/h3-6H,2,7-10H2,1H3,(H,16,17)
InChIKeyORTUXSVEVHWAOQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.93
Rot. Bonds8

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

2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid (PubChem CID 55218342) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
PubChem CID55218342
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
SMILESCCCN(CCc1ccccc1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-2-8-14(10-13(16)17)9-7-11-5-3-4-6-12(11)15(18)19/h3-6H,2,7-10H2,1H3,(H,16,17)
InChIKeyORTUXSVEVHWAOQ-UHFFFAOYSA-N
XLogP1.93
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.93
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-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63061790
2-[carboxymethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63645958
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-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008367
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
2-[(2-nitrobenzoyl)-propylamino]acetic acid
CID 61012063
3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid
CID 63061615
1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione
CID 67689689
N-ethyl-N-[2-(2-nitrophenyl)ethyl]aniline;hydrochloride
CID 70525444
2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid
CID 79264890

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid?
The IUPAC name of 2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid (CID 55218342) is 2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid.
What is the SMILES notation for 2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid?
The canonical SMILES for 2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid is CCCN(CCc1ccccc1[N+](=O)[O-])CC(=O)O.
What is the InChIKey of 2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid?
The InChIKey is ORTUXSVEVHWAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-8-14(10-13(16)17)9-7-11-5-3-4-6-12(11)15(18)19/h3-6H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid?
2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid has a molecular weight of 266.30 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid is sourced from PubChem (CID 55218342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).