6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol

C21H29NO2 — CID 173200599

IUPAC6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol
SMILESC=CC(C)(C)c1ccc(OCCN(C)C)c(C2=CCCC=C2O)c1
InChIInChI=1S/C21H29NO2/c1-6-21(2,3)16-11-12-20(24-14-13-22(4)5)18(15-16)17-9-7-8-10-19(17)23/h6,9-12,15,23H,1,7-8,13-14H2,2-5H3
InChIKeyUTOBVSIRACSZEG-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.71
Rot. Bonds7

About 6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol

6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol (PubChem CID 173200599) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol
PubChem CID173200599
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol
SMILESC=CC(C)(C)c1ccc(OCCN(C)C)c(C2=CCCC=C2O)c1
InChIInChI=1S/C21H29NO2/c1-6-21(2,3)16-11-12-20(24-14-13-22(4)5)18(15-16)17-9-7-8-10-19(17)23/h6,9-12,15,23H,1,7-8,13-14H2,2-5H3
InChIKeyUTOBVSIRACSZEG-UHFFFAOYSA-N
XLogP4.71
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol?
The IUPAC name of 6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol (CID 173200599) is 6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol is C=CC(C)(C)c1ccc(OCCN(C)C)c(C2=CCCC=C2O)c1.
What is the InChIKey of 6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol?
The InChIKey is UTOBVSIRACSZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-6-21(2,3)16-11-12-20(24-14-13-22(4)5)18(15-16)17-9-7-8-10-19(17)23/h6,9-12,15,23H,1,7-8,13-14H2,2-5H3.
What are the key properties of 6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol?
6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol has a molecular weight of 327.47 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 173200599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).