1-(1-hydroxyethylamino)ethanol;terephthalic acid

C12H17NO6 — CID 175260616

IUPAC1-(1-hydroxyethylamino)ethanol;terephthalic acid
SMILESCC(O)NC(C)O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C4H11NO2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3(6)5-4(2)7/h1-4H,(H,9,10)(H,11,12);3-7H,1-2H3
InChIKeyLIZZRYHXXVVBPY-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.34
Rot. Bonds4

About 1-(1-hydroxyethylamino)ethanol;terephthalic acid

1-(1-hydroxyethylamino)ethanol;terephthalic acid (PubChem CID 175260616) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-(1-hydroxyethylamino)ethanol;terephthalic acid.

Molecular Properties

Compound Name1-(1-hydroxyethylamino)ethanol;terephthalic acid
PubChem CID175260616
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name1-(1-hydroxyethylamino)ethanol;terephthalic acid
SMILESCC(O)NC(C)O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C4H11NO2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3(6)5-4(2)7/h1-4H,(H,9,10)(H,11,12);3-7H,1-2H3
InChIKeyLIZZRYHXXVVBPY-UHFFFAOYSA-N
XLogP0.34
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane-1,1-diol;terephthalic acid
CID 68971815
tris(propane-1,2-diol);terephthalic acid
CID 70477156
terephthalic acid
CID 160582437
4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid
CID 131021441
acetic acid;terephthalic acid
CID 158530154
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276325
butanedioic acid;2-hydroxypropanoic acid;terephthalic acid
CID 174890321

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyethylamino)ethanol;terephthalic acid?
The IUPAC name of 1-(1-hydroxyethylamino)ethanol;terephthalic acid (CID 175260616) is 1-(1-hydroxyethylamino)ethanol;terephthalic acid.
What is the SMILES notation for 1-(1-hydroxyethylamino)ethanol;terephthalic acid?
The canonical SMILES for 1-(1-hydroxyethylamino)ethanol;terephthalic acid is CC(O)NC(C)O.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 1-(1-hydroxyethylamino)ethanol;terephthalic acid?
The InChIKey is LIZZRYHXXVVBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C4H11NO2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3(6)5-4(2)7/h1-4H,(H,9,10)(H,11,12);3-7H,1-2H3.
What are the key properties of 1-(1-hydroxyethylamino)ethanol;terephthalic acid?
1-(1-hydroxyethylamino)ethanol;terephthalic acid has a molecular weight of 271.27 g/mol, XLogP of 0.34, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethylamino)ethanol;terephthalic acid is sourced from PubChem (CID 175260616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).