(+-)-Adrenaline

C9H13NO3 — CID 838

IUPAC4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNCC(C1=CC(=C(C=C1)O)O)O
InChIInChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
InChIKeyUCTWMZQNUQWSLP-UHFFFAOYSA-N
MW183.20 g/mol
LogP-1.40
Rot. Bonds3

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 CID838
Molecular FormulaC9H13NO3
Molecular Weight183.20 g/mol
Exact Mass183.09
IUPAC Name4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNCC(C1=CC(=C(C=C1)O)O)O
InChIInChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
InChIKeyUCTWMZQNUQWSLP-UHFFFAOYSA-N
XLogP-1.40
TPSA72.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity154

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.20
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

Dopamine
CID 681
Synephrine
CID 7172
Epinephrine
CID 5816
Phenylephrine
CID 6041
Norepinephrine
CID 439260
Isoproterenol
CID 3779
Terbutaline
CID 5403
Dobutamine
CID 36811
(+-)-Normetanephrine
CID 1237
Metaproterenol
CID 4086
Dopamine Hydrochloride
CID 65340
Etilefrine
CID 3306

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).