4-amino-6-(2-aminoethyl)benzene-1,3-diol

C8H12N2O2 — CID 15284795

IUPAC4-amino-6-(2-aminoethyl)benzene-1,3-diol
SMILESNCCc1cc(N)c(O)cc1O
InChIInChI=1S/C8H12N2O2/c9-2-1-5-3-6(10)8(12)4-7(5)11/h3-4,11-12H,1-2,9-10H2
InChIKeyJWELJDPOXNWIRU-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.18
Rot. Bonds2

About 4-amino-6-(2-aminoethyl)benzene-1,3-diol

4-amino-6-(2-aminoethyl)benzene-1,3-diol (PubChem CID 15284795) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-amino-6-(2-aminoethyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-amino-6-(2-aminoethyl)benzene-1,3-diol
PubChem CID15284795
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name4-amino-6-(2-aminoethyl)benzene-1,3-diol
SMILESNCCc1cc(N)c(O)cc1O
InChIInChI=1S/C8H12N2O2/c9-2-1-5-3-6(10)8(12)4-7(5)11/h3-4,11-12H,1-2,9-10H2
InChIKeyJWELJDPOXNWIRU-UHFFFAOYSA-N
XLogP0.18
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 4-amino-6-(2-aminoethyl)benzene-1,3-diol?
The IUPAC name of 4-amino-6-(2-aminoethyl)benzene-1,3-diol (CID 15284795) is 4-amino-6-(2-aminoethyl)benzene-1,3-diol.
What is the SMILES notation for 4-amino-6-(2-aminoethyl)benzene-1,3-diol?
The canonical SMILES for 4-amino-6-(2-aminoethyl)benzene-1,3-diol is NCCc1cc(N)c(O)cc1O.
What is the InChIKey of 4-amino-6-(2-aminoethyl)benzene-1,3-diol?
The InChIKey is JWELJDPOXNWIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c9-2-1-5-3-6(10)8(12)4-7(5)11/h3-4,11-12H,1-2,9-10H2.
What are the key properties of 4-amino-6-(2-aminoethyl)benzene-1,3-diol?
4-amino-6-(2-aminoethyl)benzene-1,3-diol has a molecular weight of 168.20 g/mol, XLogP of 0.18, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(2-aminoethyl)benzene-1,3-diol is sourced from PubChem (CID 15284795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).