5-[2-[2-(4-hydroxycyclohexyl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol

C16H27NO3 — CID 134534573

IUPAC5-[2-[2-(4-hydroxycyclohexyl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol
SMILESOC1=CC(CCNCCC2CCC(O)CC2)=CC(O)C1
InChIInChI=1S/C16H27NO3/c18-14-3-1-12(2-4-14)5-7-17-8-6-13-9-15(19)11-16(20)10-13/h9-10,12,14-15,17-20H,1-8,11H2
InChIKeyQDCMEJUKUIGMLV-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.04
Rot. Bonds6

About 5-[2-[2-(4-hydroxycyclohexyl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol

5-[2-[2-(4-hydroxycyclohexyl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol (PubChem CID 134534573) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 5-[2-[2-(4-hydroxycyclohexyl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol.

Molecular Properties

Compound Name5-[2-[2-(4-hydroxycyclohexyl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol
PubChem CID134534573
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name5-[2-[2-(4-hydroxycyclohexyl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol
SMILESOC1=CC(CCNCCC2CCC(O)CC2)=CC(O)C1
InChIInChI=1S/C16H27NO3/c18-14-3-1-12(2-4-14)5-7-17-8-6-13-9-15(19)11-16(20)10-13/h9-10,12,14-15,17-20H,1-8,11H2
InChIKeyQDCMEJUKUIGMLV-UHFFFAOYSA-N
XLogP2.04
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-hydroxycyclohexyl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol?
The IUPAC name of 5-[2-[2-(4-hydroxycyclohexyl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol (CID 134534573) is 5-[2-[2-(4-hydroxycyclohexyl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol.
What is the SMILES notation for 5-[2-[2-(4-hydroxycyclohexyl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol?
The canonical SMILES for 5-[2-[2-(4-hydroxycyclohexyl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol is OC1=CC(CCNCCC2CCC(O)CC2)=CC(O)C1.
What is the InChIKey of 5-[2-[2-(4-hydroxycyclohexyl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol?
The InChIKey is QDCMEJUKUIGMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c18-14-3-1-12(2-4-14)5-7-17-8-6-13-9-15(19)11-16(20)10-13/h9-10,12,14-15,17-20H,1-8,11H2.
What are the key properties of 5-[2-[2-(4-hydroxycyclohexyl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol?
5-[2-[2-(4-hydroxycyclohexyl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol has a molecular weight of 281.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-hydroxycyclohexyl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol is sourced from PubChem (CID 134534573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).