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

C8H11NO2 — CID 681

IUPAC4-(2-aminoethyl)benzene-1,2-diol
SMILESNCCc1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
InChIKeyVYFYYTLLBUKUHU-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.60
Rot. Bonds2

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

4-(2-aminoethyl)benzene-1,2-diol (PubChem CID 681) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(2-aminoethyl)benzene-1,2-diol
PubChem CID681
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name4-(2-aminoethyl)benzene-1,2-diol
SMILESNCCc1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
InChIKeyVYFYYTLLBUKUHU-UHFFFAOYSA-N
XLogP0.60
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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?
The IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol (CID 681) is 4-(2-aminoethyl)benzene-1,2-diol.
What is the SMILES notation for 4-(2-aminoethyl)benzene-1,2-diol?
The canonical SMILES for 4-(2-aminoethyl)benzene-1,2-diol is NCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-aminoethyl)benzene-1,2-diol?
The InChIKey is VYFYYTLLBUKUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2.
What are the key properties of 4-(2-aminoethyl)benzene-1,2-diol?
4-(2-aminoethyl)benzene-1,2-diol has a molecular weight of 153.18 g/mol, XLogP of 0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)benzene-1,2-diol is sourced from PubChem (CID 681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).