2-(2-hydroxyethylamino)ethanol;terephthalic acid

C12H17NO6 — CID 70636860

IUPAC2-(2-hydroxyethylamino)ethanol;terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.OCCNCCO
InChIInChI=1S/C8H6O4.C4H11NO2/c9-7(10)5-1-2-6(4-3-5)8(11)12;6-3-1-5-2-4-7/h1-4H,(H,9,10)(H,11,12);5-7H,1-4H2
InChIKeyIVQGXYXYMOBYHO-UHFFFAOYSA-N
MW271.27 g/mol
LogP-0.36
Rot. Bonds6

About 2-(2-hydroxyethylamino)ethanol;terephthalic acid

2-(2-hydroxyethylamino)ethanol;terephthalic acid (PubChem CID 70636860) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)ethanol;terephthalic acid.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)ethanol;terephthalic acid
PubChem CID70636860
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name2-(2-hydroxyethylamino)ethanol;terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.OCCNCCO
InChIInChI=1S/C8H6O4.C4H11NO2/c9-7(10)5-1-2-6(4-3-5)8(11)12;6-3-1-5-2-4-7/h1-4H,(H,9,10)(H,11,12);5-7H,1-4H2
InChIKeyIVQGXYXYMOBYHO-UHFFFAOYSA-N
XLogP-0.36
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

terephthalic acid
CID 160582437
ethane-1,2-diol;octane-1,8-diol;terephthalic acid
CID 67530978
4-(2-hydroxyethylsulfamoyl)benzoic acid
CID 15944537
benzoic acid;N-(2-hydroxyethyl)benzamide
CID 68510330
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
butanedioic acid;propane-1,3-diol;terephthalic acid
CID 163992644
4-(2-hydroxyethyl)benzoic acid
CID 506062
bis(2-[bis(2-hydroxyethyl)amino]ethanol);terephthalic acid
CID 173440461
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
oxophosphane;terephthalic acid
CID 175391404

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)ethanol;terephthalic acid?
The IUPAC name of 2-(2-hydroxyethylamino)ethanol;terephthalic acid (CID 70636860) is 2-(2-hydroxyethylamino)ethanol;terephthalic acid.
What is the SMILES notation for 2-(2-hydroxyethylamino)ethanol;terephthalic acid?
The canonical SMILES for 2-(2-hydroxyethylamino)ethanol;terephthalic acid is O=C(O)c1ccc(C(=O)O)cc1.OCCNCCO.
What is the InChIKey of 2-(2-hydroxyethylamino)ethanol;terephthalic acid?
The InChIKey is IVQGXYXYMOBYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C4H11NO2/c9-7(10)5-1-2-6(4-3-5)8(11)12;6-3-1-5-2-4-7/h1-4H,(H,9,10)(H,11,12);5-7H,1-4H2.
What are the key properties of 2-(2-hydroxyethylamino)ethanol;terephthalic acid?
2-(2-hydroxyethylamino)ethanol;terephthalic acid has a molecular weight of 271.27 g/mol, XLogP of -0.36, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)ethanol;terephthalic acid is sourced from PubChem (CID 70636860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).