4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol

C11H17NO4 — CID 70596996

IUPAC4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol
SMILESOCC(O)CNCCc1ccc(O)c(O)c1
InChIInChI=1S/C11H17NO4/c13-7-9(14)6-12-4-3-8-1-2-10(15)11(16)5-8/h1-2,5,9,12-16H,3-4,6-7H2
InChIKeySKRLDUYAENPCTR-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.42
Rot. Bonds6

About 4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol

4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol (PubChem CID 70596996) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol
PubChem CID70596996
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol
SMILESOCC(O)CNCCc1ccc(O)c(O)c1
InChIInChI=1S/C11H17NO4/c13-7-9(14)6-12-4-3-8-1-2-10(15)11(16)5-8/h1-2,5,9,12-16H,3-4,6-7H2
InChIKeySKRLDUYAENPCTR-UHFFFAOYSA-N
XLogP-0.42
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol
CID 20576824
3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol
CID 115122267
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
(2S)-3-(2-thiophen-3-ylethylamino)propane-1,2-diol
CID 61474151
3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol
CID 115122351
6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 115122348
4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride
CID 6366773
4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol
CID 23326154
4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate
CID 142760591
3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol
CID 70584984
3-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]propane-1,2-diol
CID 115122359
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol (CID 70596996) is 4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol is OCC(O)CNCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol?
The InChIKey is SKRLDUYAENPCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c13-7-9(14)6-12-4-3-8-1-2-10(15)11(16)5-8/h1-2,5,9,12-16H,3-4,6-7H2.
What are the key properties of 4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol?
4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol has a molecular weight of 227.26 g/mol, XLogP of -0.42, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 70596996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).