4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-diol

C8H13NO2 — CID 54016676

IUPAC4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-diol
SMILESNCCC1=CC(O)C(O)C=C1
InChIInChI=1S/C8H13NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,7-8,10-11H,3-4,9H2
InChIKeyKWCIWVCMDMTKSP-UHFFFAOYSA-N
MW155.20 g/mol
LogP-0.45
Rot. Bonds2

About 4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-diol

4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-diol (PubChem CID 54016676) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-diol
PubChem CID54016676
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-diol
SMILESNCCC1=CC(O)C(O)C=C1
InChIInChI=1S/C8H13NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,7-8,10-11H,3-4,9H2
InChIKeyKWCIWVCMDMTKSP-UHFFFAOYSA-N
XLogP-0.45
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-diol (CID 54016676) is 4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-diol is NCCC1=CC(O)C(O)C=C1.
What is the InChIKey of 4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-diol?
The InChIKey is KWCIWVCMDMTKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,7-8,10-11H,3-4,9H2.
What are the key properties of 4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-diol?
4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-diol has a molecular weight of 155.20 g/mol, XLogP of -0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 54016676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).