2-methyl-12-(2-methylbutoxy)-3-azabicyclo[5.5.0]dodeca-1(12),2,4,7,9,10-hexaene

C17H21NO — CID 91474300

IUPAC2-methyl-12-(2-methylbutoxy)-3-azabicyclo[5.5.0]dodeca-1(12),2,4,7,9,10-hexaene
SMILESCCC(C)COC1=C2C(=CC=C=C1)CC=CN=C2C
InChIInChI=1S/C17H21NO/c1-4-13(2)12-19-16-10-6-5-8-15-9-7-11-18-14(3)17(15)16/h5,7-8,10-11,13H,4,9,12H2,1-3H3
InChIKeyOGJFUJKYRIFOTL-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.33
Rot. Bonds4

About 2-methyl-12-(2-methylbutoxy)-3-azabicyclo[5.5.0]dodeca-1(12),2,4,7,9,10-hexaene

2-methyl-12-(2-methylbutoxy)-3-azabicyclo[5.5.0]dodeca-1(12),2,4,7,9,10-hexaene (PubChem CID 91474300) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-methyl-12-(2-methylbutoxy)-3-azabicyclo[5.5.0]dodeca-1(12),2,4,7,9,10-hexaene.

Molecular Properties

Compound Name2-methyl-12-(2-methylbutoxy)-3-azabicyclo[5.5.0]dodeca-1(12),2,4,7,9,10-hexaene
PubChem CID91474300
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name2-methyl-12-(2-methylbutoxy)-3-azabicyclo[5.5.0]dodeca-1(12),2,4,7,9,10-hexaene
SMILESCCC(C)COC1=C2C(=CC=C=C1)CC=CN=C2C
InChIInChI=1S/C17H21NO/c1-4-13(2)12-19-16-10-6-5-8-15-9-7-11-18-14(3)17(15)16/h5,7-8,10-11,13H,4,9,12H2,1-3H3
InChIKeyOGJFUJKYRIFOTL-UHFFFAOYSA-N
XLogP4.33
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-12-(2-methylbutoxy)-3-azabicyclo[5.5.0]dodeca-1(12),2,4,7,9,10-hexaene?
The IUPAC name of 2-methyl-12-(2-methylbutoxy)-3-azabicyclo[5.5.0]dodeca-1(12),2,4,7,9,10-hexaene (CID 91474300) is 2-methyl-12-(2-methylbutoxy)-3-azabicyclo[5.5.0]dodeca-1(12),2,4,7,9,10-hexaene.
What is the SMILES notation for 2-methyl-12-(2-methylbutoxy)-3-azabicyclo[5.5.0]dodeca-1(12),2,4,7,9,10-hexaene?
The canonical SMILES for 2-methyl-12-(2-methylbutoxy)-3-azabicyclo[5.5.0]dodeca-1(12),2,4,7,9,10-hexaene is CCC(C)COC1=C2C(=CC=C=C1)CC=CN=C2C.
What is the InChIKey of 2-methyl-12-(2-methylbutoxy)-3-azabicyclo[5.5.0]dodeca-1(12),2,4,7,9,10-hexaene?
The InChIKey is OGJFUJKYRIFOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-4-13(2)12-19-16-10-6-5-8-15-9-7-11-18-14(3)17(15)16/h5,7-8,10-11,13H,4,9,12H2,1-3H3.
What are the key properties of 2-methyl-12-(2-methylbutoxy)-3-azabicyclo[5.5.0]dodeca-1(12),2,4,7,9,10-hexaene?
2-methyl-12-(2-methylbutoxy)-3-azabicyclo[5.5.0]dodeca-1(12),2,4,7,9,10-hexaene has a molecular weight of 255.36 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-12-(2-methylbutoxy)-3-azabicyclo[5.5.0]dodeca-1(12),2,4,7,9,10-hexaene is sourced from PubChem (CID 91474300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).