5-(2-aminoethyl)benzene-1,2,3-triol;hydrochloride

C8H12ClNO3 — CID 3083915

IUPAC5-(2-aminoethyl)benzene-1,2,3-triol;hydrochloride
SMILESCl.NCCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H11NO3.ClH/c9-2-1-5-3-6(10)8(12)7(11)4-5;/h3-4,10-12H,1-2,9H2;1H
InChIKeyWSZSSLCEWCKAKU-UHFFFAOYSA-N
MW205.64 g/mol
LogP0.73
Rot. Bonds2

About 5-(2-aminoethyl)benzene-1,2,3-triol;hydrochloride

5-(2-aminoethyl)benzene-1,2,3-triol;hydrochloride (PubChem CID 3083915) has the molecular formula C8H12ClNO3 and a molecular weight of 205.64 g/mol. Its IUPAC name is 5-(2-aminoethyl)benzene-1,2,3-triol;hydrochloride.

Molecular Properties

Compound Name5-(2-aminoethyl)benzene-1,2,3-triol;hydrochloride
PubChem CID3083915
Molecular FormulaC8H12ClNO3
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name5-(2-aminoethyl)benzene-1,2,3-triol;hydrochloride
SMILESCl.NCCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H11NO3.ClH/c9-2-1-5-3-6(10)8(12)7(11)4-5;/h3-4,10-12H,1-2,9H2;1H
InChIKeyWSZSSLCEWCKAKU-UHFFFAOYSA-N
XLogP0.73
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 50.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)benzene-1,2,3-triol;hydrochloride?
The IUPAC name of 5-(2-aminoethyl)benzene-1,2,3-triol;hydrochloride (CID 3083915) is 5-(2-aminoethyl)benzene-1,2,3-triol;hydrochloride.
What is the SMILES notation for 5-(2-aminoethyl)benzene-1,2,3-triol;hydrochloride?
The canonical SMILES for 5-(2-aminoethyl)benzene-1,2,3-triol;hydrochloride is Cl.NCCc1cc(O)c(O)c(O)c1.
What is the InChIKey of 5-(2-aminoethyl)benzene-1,2,3-triol;hydrochloride?
The InChIKey is WSZSSLCEWCKAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3.ClH/c9-2-1-5-3-6(10)8(12)7(11)4-5;/h3-4,10-12H,1-2,9H2;1H.
What are the key properties of 5-(2-aminoethyl)benzene-1,2,3-triol;hydrochloride?
5-(2-aminoethyl)benzene-1,2,3-triol;hydrochloride has a molecular weight of 205.64 g/mol, XLogP of 0.73, 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-1,2,3-triol;hydrochloride is sourced from PubChem (CID 3083915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).