sodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate

C16H16NNaO4 — CID 142689374

IUPACsodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate
SMILESCOc1ccccc1CCNc1ccc(O)c(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C16H17NO4.Na/c1-21-15-5-3-2-4-11(15)8-9-17-12-6-7-14(18)13(10-12)16(19)20;/h2-7,10,17-18H,8-9H2,1H3,(H,19,20);/q;+1/p-1
InChIKeyHLCYTDCOYFEVSQ-UHFFFAOYSA-M
MW309.30 g/mol
LogP-1.58
Rot. Bonds6

About sodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate

sodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate (PubChem CID 142689374) has the molecular formula C16H16NNaO4 and a molecular weight of 309.30 g/mol. Its IUPAC name is sodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate.

Molecular Properties

Compound Namesodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate
PubChem CID142689374
Molecular FormulaC16H16NNaO4
Molecular Weight309.30 g/mol
Exact Mass309.10
IUPAC Namesodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate
SMILESCOc1ccccc1CCNc1ccc(O)c(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C16H17NO4.Na/c1-21-15-5-3-2-4-11(15)8-9-17-12-6-7-14(18)13(10-12)16(19)20;/h2-7,10,17-18H,8-9H2,1H3,(H,19,20);/q;+1/p-1
InChIKeyHLCYTDCOYFEVSQ-UHFFFAOYSA-M
XLogP-1.58
TPSA81.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

potassium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate
CID 142689383
2-amino-5-[2-(2-methoxyphenyl)ethylamino]benzamide
CID 106262491
2-hydroxy-5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]benzoic acid
CID 142683927
sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate
CID 142689348
2-methoxy-N-[4-[2-(2-methoxyphenyl)ethylamino]phenyl]benzamide
CID 112983517
N-[2-(2-methoxyphenyl)ethyl]naphthalen-2-amine
CID 106261920
sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate
CID 142689385
2-(3,4-dihydroxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 113199035
sodium 3-(2-methoxyphenyl)propanoate
CID 141006192
2-(4-fluorophenyl)-N-[4-[2-(2-methoxyphenyl)ethylamino]phenyl]acetamide
CID 112983523
4-fluoro-3-[2-(2-methoxyphenyl)ethylsulfamoyl]benzoate
CID 9160272
N-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 15179102

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate?
The IUPAC name of sodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate (CID 142689374) is sodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate.
What is the SMILES notation for sodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate?
The canonical SMILES for sodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate is COc1ccccc1CCNc1ccc(O)c(C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate?
The InChIKey is HLCYTDCOYFEVSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17NO4.Na/c1-21-15-5-3-2-4-11(15)8-9-17-12-6-7-14(18)13(10-12)16(19)20;/h2-7,10,17-18H,8-9H2,1H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate?
sodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate has a molecular weight of 309.30 g/mol, XLogP of -1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate is sourced from PubChem (CID 142689374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).