sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate

C15H12Cl2NNaO3 — CID 142689385

IUPACsodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate
SMILESO=C([O-])c1cc(NCCc2ccc(Cl)c(Cl)c2)ccc1O.[Na+]
InChIInChI=1S/C15H13Cl2NO3.Na/c16-12-3-1-9(7-13(12)17)5-6-18-10-2-4-14(19)11(8-10)15(20)21;/h1-4,7-8,18-19H,5-6H2,(H,20,21);/q;+1/p-1
InChIKeyLASPYKHHKDQVNR-UHFFFAOYSA-M
MW348.16 g/mol
LogP-0.28
Rot. Bonds5

About sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate

sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate (PubChem CID 142689385) has the molecular formula C15H12Cl2NNaO3 and a molecular weight of 348.16 g/mol. Its IUPAC name is sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namesodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate
PubChem CID142689385
Molecular FormulaC15H12Cl2NNaO3
Molecular Weight348.16 g/mol
Exact Mass347.01
IUPAC Namesodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate
SMILESO=C([O-])c1cc(NCCc2ccc(Cl)c(Cl)c2)ccc1O.[Na+]
InChIInChI=1S/C15H13Cl2NO3.Na/c16-12-3-1-9(7-13(12)17)5-6-18-10-2-4-14(19)11(8-10)15(20)21;/h1-4,7-8,18-19H,5-6H2,(H,20,21);/q;+1/p-1
InChIKeyLASPYKHHKDQVNR-UHFFFAOYSA-M
XLogP-0.28
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid
CID 23650049
sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate
CID 142689348
5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid
CID 175364280
5-[2-(3-chlorophenyl)ethylamino]-2-hydroxybenzoic acid
CID 142689339
sodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate
CID 142689374
potassium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate
CID 142689383
2-chloro-4-[2-(4-hydroxyphenyl)ethylamino]benzoic acid
CID 62945453
2-chloro-N-methyl-5-(2-phenylethylamino)benzamide
CID 60934816
sodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate
CID 23666512
2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
CID 107685555
dipotassium;5-[(3-carboxylato-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 22945073
N-[2-(3,4-dichlorophenyl)ethyl]-2-oxopropanamide
CID 110478308

Frequently Asked Questions

What is the IUPAC name of sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate?
The IUPAC name of sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate (CID 142689385) is sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate.
What is the SMILES notation for sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate?
The canonical SMILES for sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate is O=C([O-])c1cc(NCCc2ccc(Cl)c(Cl)c2)ccc1O.[Na+].
What is the InChIKey of sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate?
The InChIKey is LASPYKHHKDQVNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13Cl2NO3.Na/c16-12-3-1-9(7-13(12)17)5-6-18-10-2-4-14(19)11(8-10)15(20)21;/h1-4,7-8,18-19H,5-6H2,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate?
sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate has a molecular weight of 348.16 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate is sourced from PubChem (CID 142689385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).