4-[(5,6-dimethylcyclohexa-2,4-dien-1-yl)amino]oxan-3-ol

C13H21NO2 — CID 139296694

IUPAC4-[(5,6-dimethylcyclohexa-2,4-dien-1-yl)amino]oxan-3-ol
SMILESCC1=CC=CC(NC2CCOCC2O)C1C
InChIInChI=1S/C13H21NO2/c1-9-4-3-5-11(10(9)2)14-12-6-7-16-8-13(12)15/h3-5,10-15H,6-8H2,1-2H3
InChIKeyOKLBYDYSSMFCQG-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.25
Rot. Bonds2

About 4-[(5,6-dimethylcyclohexa-2,4-dien-1-yl)amino]oxan-3-ol

4-[(5,6-dimethylcyclohexa-2,4-dien-1-yl)amino]oxan-3-ol (PubChem CID 139296694) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-[(5,6-dimethylcyclohexa-2,4-dien-1-yl)amino]oxan-3-ol.

Molecular Properties

Compound Name4-[(5,6-dimethylcyclohexa-2,4-dien-1-yl)amino]oxan-3-ol
PubChem CID139296694
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name4-[(5,6-dimethylcyclohexa-2,4-dien-1-yl)amino]oxan-3-ol
SMILESCC1=CC=CC(NC2CCOCC2O)C1C
InChIInChI=1S/C13H21NO2/c1-9-4-3-5-11(10(9)2)14-12-6-7-16-8-13(12)15/h3-5,10-15H,6-8H2,1-2H3
InChIKeyOKLBYDYSSMFCQG-UHFFFAOYSA-N
XLogP1.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethylcyclohexa-2,4-dien-1-yl)amino]oxan-3-ol?
The IUPAC name of 4-[(5,6-dimethylcyclohexa-2,4-dien-1-yl)amino]oxan-3-ol (CID 139296694) is 4-[(5,6-dimethylcyclohexa-2,4-dien-1-yl)amino]oxan-3-ol.
What is the SMILES notation for 4-[(5,6-dimethylcyclohexa-2,4-dien-1-yl)amino]oxan-3-ol?
The canonical SMILES for 4-[(5,6-dimethylcyclohexa-2,4-dien-1-yl)amino]oxan-3-ol is CC1=CC=CC(NC2CCOCC2O)C1C.
What is the InChIKey of 4-[(5,6-dimethylcyclohexa-2,4-dien-1-yl)amino]oxan-3-ol?
The InChIKey is OKLBYDYSSMFCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9-4-3-5-11(10(9)2)14-12-6-7-16-8-13(12)15/h3-5,10-15H,6-8H2,1-2H3.
What are the key properties of 4-[(5,6-dimethylcyclohexa-2,4-dien-1-yl)amino]oxan-3-ol?
4-[(5,6-dimethylcyclohexa-2,4-dien-1-yl)amino]oxan-3-ol has a molecular weight of 223.32 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethylcyclohexa-2,4-dien-1-yl)amino]oxan-3-ol is sourced from PubChem (CID 139296694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).