2-(3,4-dihydroxyphenyl)ethylazanium

C8H12NO2+ — CID 3713609

IUPAC2-(3,4-dihydroxyphenyl)ethylazanium
SMILES[NH3+]CCc1ccc(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/p+1
InChIKeyVYFYYTLLBUKUHU-UHFFFAOYSA-O
MW154.19 g/mol
LogP-0.12
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)ethylazanium

2-(3,4-dihydroxyphenyl)ethylazanium (PubChem CID 3713609) has the molecular formula C8H12NO2+ and a molecular weight of 154.19 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethylazanium.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)ethylazanium
PubChem CID3713609
Molecular FormulaC8H12NO2+
Molecular Weight154.19 g/mol
Exact Mass154.09
IUPAC Name2-(3,4-dihydroxyphenyl)ethylazanium
SMILES[NH3+]CCc1ccc(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/p+1
InChIKeyVYFYYTLLBUKUHU-UHFFFAOYSA-O
XLogP-0.12
TPSA68.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 2-(3,4-dihydroxyphenyl)ethylazanium?
The IUPAC name of 2-(3,4-dihydroxyphenyl)ethylazanium (CID 3713609) is 2-(3,4-dihydroxyphenyl)ethylazanium.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethylazanium?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethylazanium is [NH3+]CCc1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethylazanium?
The InChIKey is VYFYYTLLBUKUHU-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2-(3,4-dihydroxyphenyl)ethylazanium?
2-(3,4-dihydroxyphenyl)ethylazanium has a molecular weight of 154.19 g/mol, XLogP of -0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)ethylazanium is sourced from PubChem (CID 3713609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).