2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid

C11H14N2O5 — CID 118327152

IUPAC2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(CCO)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O5/c14-6-5-12(8-11(15)16)7-9-1-3-10(4-2-9)13(17)18/h1-4,14H,5-8H2,(H,15,16)
InChIKeyJUJFDANDSUMMOH-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.47
Rot. Bonds7

About 2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid

2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid (PubChem CID 118327152) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
PubChem CID118327152
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(CCO)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O5/c14-6-5-12(8-11(15)16)7-9-1-3-10(4-2-9)13(17)18/h1-4,14H,5-8H2,(H,15,16)
InChIKeyJUJFDANDSUMMOH-UHFFFAOYSA-N
XLogP0.47
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.47
H-Bond Donors ≤ 52
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

2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid
CID 63065910
N'-(2-aminoethyl)-N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 14697636
N,N-dibenzyl-2-(4-nitrophenyl)ethanamine
CID 11057117
2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222
2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
CID 102676847
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid
CID 156847201
2-[[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid
CID 12069904
2-[(3-iodo-5-nitrophenyl)methyl-propylamino]acetic acid
CID 122040022
2-[carboxymethyl-[(4-hydroxyphenyl)methyl]amino]acetic acid
CID 23422378

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid (CID 118327152) is 2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid is O=C(O)CN(CCO)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid?
The InChIKey is JUJFDANDSUMMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c14-6-5-12(8-11(15)16)7-9-1-3-10(4-2-9)13(17)18/h1-4,14H,5-8H2,(H,15,16).
What are the key properties of 2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid?
2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid has a molecular weight of 254.24 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 118327152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).