1,3,3-trimethyl-6-[(2-prop-2-enoxyphenyl)methyl]-6-azabicyclo[3.2.1]octane

C20H29NO — CID 2846104

IUPAC1,3,3-trimethyl-6-[(2-prop-2-enoxyphenyl)methyl]-6-azabicyclo[3.2.1]octane
SMILESC=CCOc1ccccc1CN1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C20H29NO/c1-5-10-22-18-9-7-6-8-16(18)13-21-15-20(4)12-17(21)11-19(2,3)14-20/h5-9,17H,1,10-15H2,2-4H3
InChIKeyNHOARSVYIQSHQP-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.65
Rot. Bonds5

About 1,3,3-trimethyl-6-[(2-prop-2-enoxyphenyl)methyl]-6-azabicyclo[3.2.1]octane

1,3,3-trimethyl-6-[(2-prop-2-enoxyphenyl)methyl]-6-azabicyclo[3.2.1]octane (PubChem CID 2846104) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 1,3,3-trimethyl-6-[(2-prop-2-enoxyphenyl)methyl]-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name1,3,3-trimethyl-6-[(2-prop-2-enoxyphenyl)methyl]-6-azabicyclo[3.2.1]octane
PubChem CID2846104
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name1,3,3-trimethyl-6-[(2-prop-2-enoxyphenyl)methyl]-6-azabicyclo[3.2.1]octane
SMILESC=CCOc1ccccc1CN1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C20H29NO/c1-5-10-22-18-9-7-6-8-16(18)13-21-15-20(4)12-17(21)11-19(2,3)14-20/h5-9,17H,1,10-15H2,2-4H3
InChIKeyNHOARSVYIQSHQP-UHFFFAOYSA-N
XLogP4.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 826600
CID 826600
CID 18686789
CID 18686789
CID 11335419
CID 11335419
CID 10357939
CID 10357939
CID 24936098
CID 24936098
CID 2053518
CID 2053518
CID 2845669
CID 2845669
CID 2845805
CID 2845805
CID 2936074
CID 2936074
CID 6492156
CID 6492156
CID 44563029
CID 44563029
CID 782385
CID 782385

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-6-[(2-prop-2-enoxyphenyl)methyl]-6-azabicyclo[3.2.1]octane?
The IUPAC name of 1,3,3-trimethyl-6-[(2-prop-2-enoxyphenyl)methyl]-6-azabicyclo[3.2.1]octane (CID 2846104) is 1,3,3-trimethyl-6-[(2-prop-2-enoxyphenyl)methyl]-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 1,3,3-trimethyl-6-[(2-prop-2-enoxyphenyl)methyl]-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 1,3,3-trimethyl-6-[(2-prop-2-enoxyphenyl)methyl]-6-azabicyclo[3.2.1]octane is C=CCOc1ccccc1CN1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of 1,3,3-trimethyl-6-[(2-prop-2-enoxyphenyl)methyl]-6-azabicyclo[3.2.1]octane?
The InChIKey is NHOARSVYIQSHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-5-10-22-18-9-7-6-8-16(18)13-21-15-20(4)12-17(21)11-19(2,3)14-20/h5-9,17H,1,10-15H2,2-4H3.
What are the key properties of 1,3,3-trimethyl-6-[(2-prop-2-enoxyphenyl)methyl]-6-azabicyclo[3.2.1]octane?
1,3,3-trimethyl-6-[(2-prop-2-enoxyphenyl)methyl]-6-azabicyclo[3.2.1]octane has a molecular weight of 299.46 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-6-[(2-prop-2-enoxyphenyl)methyl]-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 2846104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).