4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride

C8H12ClNO2 — CID 90477542

IUPAC4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride
SMILESCl.[2H]C([2H])(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H/i4D2;
InChIKeyCTENFNNZBMHDDG-YLENYTFQSA-N
MW191.65 g/mol
LogP1.02
Rot. Bonds2

About 4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride

4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride (PubChem CID 90477542) has the molecular formula C8H12ClNO2 and a molecular weight of 191.65 g/mol. Its IUPAC name is 4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride
PubChem CID90477542
Molecular FormulaC8H12ClNO2
Molecular Weight191.65 g/mol
Exact Mass191.07
IUPAC Name4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride
SMILESCl.[2H]C([2H])(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H/i4D2;
InChIKeyCTENFNNZBMHDDG-YLENYTFQSA-N
XLogP1.02
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.65
LogP ≤ 51.02
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-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride (CID 90477542) is 4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride is Cl.[2H]C([2H])(N)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride?
The InChIKey is CTENFNNZBMHDDG-YLENYTFQSA-N. The full InChI is InChI=1S/C8H11NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H/i4D2;.
What are the key properties of 4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride?
4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride has a molecular weight of 191.65 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 90477542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).