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

C8H13NO2 — CID 87229115

IUPAC5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol
SMILES[2H]C1([2H])C(O)=C(O)C=CC1CCN
InChIInChI=1S/C8H13NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,6,10-11H,3-5,9H2/i5D2
InChIKeyJVDYRCRNAWXQDV-BFWBPSQCSA-N
MW157.21 g/mol
LogP1.24
Rot. Bonds2

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

5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol (PubChem CID 87229115) has the molecular formula C8H13NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol.

Molecular Properties

Compound Name5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol
PubChem CID87229115
Molecular FormulaC8H13NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol
SMILES[2H]C1([2H])C(O)=C(O)C=CC1CCN
InChIInChI=1S/C8H13NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,6,10-11H,3-5,9H2/i5D2
InChIKeyJVDYRCRNAWXQDV-BFWBPSQCSA-N
XLogP1.24
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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[1h]Tyramine
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1-Methyl dopamine
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4-(2-Aminoethyl)cyclohexa-1,3-diene-1,2-diol
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5-(2-Aminoethyl)cyclohexa-1,3-diene-1,2-diol
CID 22402679
5-(2-Aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol;hydrochloride
CID 87229114
5-(2-Aminoethyl)cyclohexa-1,3-diene-1,3-diol
CID 89093584
(4R)-4-(aminomethyl)cyclohepta-1,6-dien-1-ol
CID 90148979
4-(2-Aminoethyl)cyclohexa-1,5-diene-1,4-diol
CID 129723838
5-(3-Aminopropyl)cyclohexa-1,3-dien-1-ol
CID 130282839
4-(2-Aminoethyl)cyclohexa-2,6-diene-1,2-diol
CID 138545428
5-[2-(Ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol
CID 142338987

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol?
The IUPAC name of 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol (CID 87229115) is 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol.
What is the SMILES notation for 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol?
The canonical SMILES for 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol is [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?
The InChIKey is JVDYRCRNAWXQDV-BFWBPSQCSA-N. The full InChI is InChI=1S/C8H13NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,6,10-11H,3-5,9H2/i5D2.
What are the key properties of 5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol?
5-(2-aminoethyl)-6,6-dideuteriocyclohexa-1,3-diene-1,2-diol has a molecular weight of 157.21 g/mol, XLogP of 1.24, 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 is sourced from PubChem (CID 87229115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).