2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine

C17H20N2O2 — CID 90680877

IUPAC2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine
SMILESCC1=Cc2nc(C)cc3cc(OCCN(C)C)cc(c23)O1
InChIInChI=1S/C17H20N2O2/c1-11-7-13-9-14(20-6-5-19(3)4)10-16-17(13)15(18-11)8-12(2)21-16/h7-10H,5-6H2,1-4H3
InChIKeyKITBZMLJJVZLSN-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.24
Rot. Bonds4

About 2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine

2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine (PubChem CID 90680877) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine
PubChem CID90680877
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine
SMILESCC1=Cc2nc(C)cc3cc(OCCN(C)C)cc(c23)O1
InChIInChI=1S/C17H20N2O2/c1-11-7-13-9-14(20-6-5-19(3)4)10-16-17(13)15(18-11)8-12(2)21-16/h7-10H,5-6H2,1-4H3
InChIKeyKITBZMLJJVZLSN-UHFFFAOYSA-N
XLogP3.24
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine (CID 90680877) is 2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine is CC1=Cc2nc(C)cc3cc(OCCN(C)C)cc(c23)O1.
What is the InChIKey of 2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine?
The InChIKey is KITBZMLJJVZLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-7-13-9-14(20-6-5-19(3)4)10-16-17(13)15(18-11)8-12(2)21-16/h7-10H,5-6H2,1-4H3.
What are the key properties of 2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine?
2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine has a molecular weight of 284.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl)oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 90680877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).