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

C8H11ClNO3- — CID 23615875

IUPAC5-(2-aminoethyl)benzene-1,2,4-triol chloride
SMILESNCCc1cc(O)c(O)cc1O.[Cl-]
InChIInChI=1S/C8H11NO3.ClH/c9-2-1-5-3-7(11)8(12)4-6(5)10;/h3-4,10-12H,1-2,9H2;1H/p-1
InChIKeyQLMRJHFAGVFUAC-UHFFFAOYSA-M
MW204.63 g/mol
LogP-2.69
Rot. Bonds2

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

5-(2-aminoethyl)benzene-1,2,4-triol chloride (PubChem CID 23615875) has the molecular formula C8H11ClNO3- and a molecular weight of 204.63 g/mol. Its IUPAC name is 5-(2-aminoethyl)benzene-1,2,4-triol chloride.

Molecular Properties

Compound Name5-(2-aminoethyl)benzene-1,2,4-triol chloride
PubChem CID23615875
Molecular FormulaC8H11ClNO3-
Molecular Weight204.63 g/mol
Exact Mass204.04
IUPAC Name5-(2-aminoethyl)benzene-1,2,4-triol chloride
SMILESNCCc1cc(O)c(O)cc1O.[Cl-]
InChIInChI=1S/C8H11NO3.ClH/c9-2-1-5-3-7(11)8(12)4-6(5)10;/h3-4,10-12H,1-2,9H2;1H/p-1
InChIKeyQLMRJHFAGVFUAC-UHFFFAOYSA-M
XLogP-2.69
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.63
LogP ≤ 5-2.69
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)benzene-1,2,4-triol chloride?
The IUPAC name of 5-(2-aminoethyl)benzene-1,2,4-triol chloride (CID 23615875) is 5-(2-aminoethyl)benzene-1,2,4-triol chloride.
What is the SMILES notation for 5-(2-aminoethyl)benzene-1,2,4-triol chloride?
The canonical SMILES for 5-(2-aminoethyl)benzene-1,2,4-triol chloride is NCCc1cc(O)c(O)cc1O.[Cl-].
What is the InChIKey of 5-(2-aminoethyl)benzene-1,2,4-triol chloride?
The InChIKey is QLMRJHFAGVFUAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO3.ClH/c9-2-1-5-3-7(11)8(12)4-6(5)10;/h3-4,10-12H,1-2,9H2;1H/p-1.
What are the key properties of 5-(2-aminoethyl)benzene-1,2,4-triol chloride?
5-(2-aminoethyl)benzene-1,2,4-triol chloride has a molecular weight of 204.63 g/mol, XLogP of -2.69, 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 chloride is sourced from PubChem (CID 23615875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).