5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride

C8H14ClNO2 — CID 87229114

IUPAC5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride
SMILESCl.[2H]C1([2H])C(O)=C(O)C=CC1CCN
InChIInChI=1S/C8H13NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,6,10-11H,3-5,9H2;1H/i5D2;
InChIKeyYANRWSXKEJVBEF-QPMNBSDMSA-N
MW193.67 g/mol
LogP1.66
Rot. Bonds2

About 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride

5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride (PubChem CID 87229114) has the molecular formula C8H14ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride
PubChem CID87229114
Molecular FormulaC8H14ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.08
IUPAC Name5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride
SMILESCl.[2H]C1([2H])C(O)=C(O)C=CC1CCN
InChIInChI=1S/C8H13NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,6,10-11H,3-5,9H2;1H/i5D2;
InChIKeyYANRWSXKEJVBEF-QPMNBSDMSA-N
XLogP1.66
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride?
The IUPAC name of 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride (CID 87229114) is 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride.
What is the SMILES notation for 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride?
The canonical SMILES for 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride is Cl.[2H]C1([2H])C(O)=C(O)C=CC1CCN.
What is the InChIKey of 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride?
The InChIKey is YANRWSXKEJVBEF-QPMNBSDMSA-N. The full InChI is InChI=1S/C8H13NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,6,10-11H,3-5,9H2;1H/i5D2;.
What are the key properties of 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride?
5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride has a molecular weight of 193.67 g/mol, XLogP of 1.66, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride is sourced from PubChem (CID 87229114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).