4-(2-aminoethyl)benzene-1,2-diol;piperazine

C12H21N3O2 — CID 174812852

IUPAC4-(2-aminoethyl)benzene-1,2-diol;piperazine
SMILESC1CNCCN1.NCCc1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO2.C4H10N2/c9-4-3-6-1-2-7(10)8(11)5-6;1-2-6-4-3-5-1/h1-2,5,10-11H,3-4,9H2;5-6H,1-4H2
InChIKeyHECQEKITMJBCCC-UHFFFAOYSA-N
MW239.32 g/mol
LogP-0.22
Rot. Bonds2

About 4-(2-aminoethyl)benzene-1,2-diol;piperazine

4-(2-aminoethyl)benzene-1,2-diol;piperazine (PubChem CID 174812852) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzene-1,2-diol;piperazine.

Molecular Properties

Compound Name4-(2-aminoethyl)benzene-1,2-diol;piperazine
PubChem CID174812852
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name4-(2-aminoethyl)benzene-1,2-diol;piperazine
SMILESC1CNCCN1.NCCc1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO2.C4H10N2/c9-4-3-6-1-2-7(10)8(11)5-6;1-2-6-4-3-5-1/h1-2,5,10-11H,3-4,9H2;5-6H,1-4H2
InChIKeyHECQEKITMJBCCC-UHFFFAOYSA-N
XLogP-0.22
TPSA90.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 4-(2-aminoethyl)benzene-1,2-diol;piperazine?
The IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;piperazine (CID 174812852) is 4-(2-aminoethyl)benzene-1,2-diol;piperazine.
What is the SMILES notation for 4-(2-aminoethyl)benzene-1,2-diol;piperazine?
The canonical SMILES for 4-(2-aminoethyl)benzene-1,2-diol;piperazine is C1CNCCN1.NCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-aminoethyl)benzene-1,2-diol;piperazine?
The InChIKey is HECQEKITMJBCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C4H10N2/c9-4-3-6-1-2-7(10)8(11)5-6;1-2-6-4-3-5-1/h1-2,5,10-11H,3-4,9H2;5-6H,1-4H2.
What are the key properties of 4-(2-aminoethyl)benzene-1,2-diol;piperazine?
4-(2-aminoethyl)benzene-1,2-diol;piperazine has a molecular weight of 239.32 g/mol, XLogP of -0.22, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)benzene-1,2-diol;piperazine is sourced from PubChem (CID 174812852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).