5-(2-aminoethyl)benzene-1,2,4-triol

C8H11NO3 — CID 4624

IUPAC5-(2-aminoethyl)benzene-1,2,4-triol
SMILESNCCc1cc(O)c(O)cc1O
InChIInChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2
InChIKeyDIVDFFZHCJEHGG-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.30
Rot. Bonds2

About 5-(2-aminoethyl)benzene-1,2,4-triol

5-(2-aminoethyl)benzene-1,2,4-triol (PubChem CID 4624) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 5-(2-aminoethyl)benzene-1,2,4-triol.

Molecular Properties

Compound Name5-(2-aminoethyl)benzene-1,2,4-triol
PubChem CID4624
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name5-(2-aminoethyl)benzene-1,2,4-triol
SMILESNCCc1cc(O)c(O)cc1O
InChIInChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2
InChIKeyDIVDFFZHCJEHGG-UHFFFAOYSA-N
XLogP0.30
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.30
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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

Dopamine
CID 681
Norepinephrine
CID 439260
Dopamine Hydrochloride
CID 65340
1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-
CID 951
6-Hydroxydopamine hydrochloride
CID 160157
Norepinephrine hydrochloride, (A+-)-
CID 5923
4-(2-Azaniumylethyl)-2-hydroxyphenolate
CID 177477135
(+)-Norepinephrine
CID 5814
(+-)-alpha-Methyldopamine
CID 17005
Noradrenaline hydrochloride
CID 11672905
1,2,4-Benzenetriol, 5-(2-aminoethyl)-, hydrobromide (1:1)
CID 176170
3-(2,4,5-Trihydroxyphenyl)-DL-alanine
CID 107794

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)benzene-1,2,4-triol?
The IUPAC name of 5-(2-aminoethyl)benzene-1,2,4-triol (CID 4624) is 5-(2-aminoethyl)benzene-1,2,4-triol.
What is the SMILES notation for 5-(2-aminoethyl)benzene-1,2,4-triol?
The canonical SMILES for 5-(2-aminoethyl)benzene-1,2,4-triol is NCCc1cc(O)c(O)cc1O.
What is the InChIKey of 5-(2-aminoethyl)benzene-1,2,4-triol?
The InChIKey is DIVDFFZHCJEHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2.
What are the key properties of 5-(2-aminoethyl)benzene-1,2,4-triol?
5-(2-aminoethyl)benzene-1,2,4-triol has a molecular weight of 169.18 g/mol, XLogP of 0.30, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)benzene-1,2,4-triol is sourced from PubChem (CID 4624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).