About (+-)-Adrenaline
(+-)-Adrenaline (PubChem CID 838) has the molecular formula C9H13NO3
and a molecular weight of 183.20 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.
Molecular Properties
| Compound Name | (+-)-Adrenaline |
| PubChem CID | 838 |
| Molecular Formula | C9H13NO3 |
| Molecular Weight | 183.20 g/mol |
| Exact Mass | 183.09 |
| IUPAC Name | 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol |
| SMILES | CNCC(C1=CC(=C(C=C1)O)O)O |
| InChI | InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3 |
| InChIKey | UCTWMZQNUQWSLP-UHFFFAOYSA-N |
| XLogP | -1.40 |
| TPSA | 72.70 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 13 |
| Complexity | 154 |
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
| MW ≤ 500 | 183.20 |
| LogP ≤ 5 | -1.40 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
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 (+-)-Adrenaline?
The IUPAC name of (+-)-Adrenaline (CID 838) is 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for (+-)-Adrenaline?
The canonical SMILES for (+-)-Adrenaline is CNCC(C1=CC(=C(C=C1)O)O)O.
What is the InChIKey of (+-)-Adrenaline?
The InChIKey is UCTWMZQNUQWSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3.
What are the key properties of (+-)-Adrenaline?
(+-)-Adrenaline has a molecular weight of 183.20 g/mol, XLogP of -1.40, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (+-)-Adrenaline is sourced from PubChem (CID 838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).