4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol

C11H17NO3 — CID 68739135

IUPAC4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol
SMILESCCCNC(O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H17NO3/c1-2-5-12-11(15)7-8-3-4-9(13)10(14)6-8/h3-4,6,11-15H,2,5,7H2,1H3
InChIKeyGYRSXVVJTQADBE-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.96
Rot. Bonds5

About 4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol

4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol (PubChem CID 68739135) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol
PubChem CID68739135
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol
SMILESCCCNC(O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H17NO3/c1-2-5-12-11(15)7-8-3-4-9(13)10(14)6-8/h3-4,6,11-15H,2,5,7H2,1H3
InChIKeyGYRSXVVJTQADBE-UHFFFAOYSA-N
XLogP0.96
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol
CID 69304247
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
CID 130427556
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
CID 159514166
4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol
CID 172869127
4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
CID 90672352
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
4-[(hexan-2-ylamino)methyl]benzene-1,2-diol
CID 62196921
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
CID 163849778
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
CID 61155614

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol (CID 68739135) is 4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol is CCCNC(O)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol?
The InChIKey is GYRSXVVJTQADBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-5-12-11(15)7-8-3-4-9(13)10(14)6-8/h3-4,6,11-15H,2,5,7H2,1H3.
What are the key properties of 4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol?
4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol has a molecular weight of 211.26 g/mol, XLogP of 0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 68739135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).