2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene

C15H19N — CID 86050504

IUPAC2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene
SMILESCC1=CC(C)(C)N2CCCc3cccc1c32
InChIInChI=1S/C15H19N/c1-11-10-15(2,3)16-9-5-7-12-6-4-8-13(11)14(12)16/h4,6,8,10H,5,7,9H2,1-3H3
InChIKeyZUBGLELJKWBQAM-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.63
Rot. Bonds

About 2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene

2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene (PubChem CID 86050504) has the molecular formula C15H19N and a molecular weight of 213.32 g/mol. Its IUPAC name is 2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene.

Molecular Properties

Compound Name2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene
PubChem CID86050504
Molecular FormulaC15H19N
Molecular Weight213.32 g/mol
Exact Mass213.15
IUPAC Name2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene
SMILESCC1=CC(C)(C)N2CCCc3cccc1c32
InChIInChI=1S/C15H19N/c1-11-10-15(2,3)16-9-5-7-12-6-4-8-13(11)14(12)16/h4,6,8,10H,5,7,9H2,1-3H3
InChIKeyZUBGLELJKWBQAM-UHFFFAOYSA-N
XLogP3.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-methoxy-2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene
CID 86050508
2-methyl-2,4-bis(pent-4-enyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene
CID 71474895
11,11-dimethyl-9-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 101382992
9,11-bis(4-fluorophenyl)-11-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene
CID 102320780
3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
CID 2785059
9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,13(17),14-hexaene
CID 69216825
4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 139217264
3,4-dihydro-2H-quinolin-1-yl-(2,2,4-trimethyl-1H-quinolin-8-yl)methanone
CID 17036233
2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
CID 14090452
(3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 134968441
ethane;methane;8-methyl-10-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2,4,6,14(18),15-hexaen-9-one
CID 159906270
ethane;2,2,4-trimethyl-1H-naphthalene
CID 143082444

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene?
The IUPAC name of 2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene (CID 86050504) is 2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene.
What is the SMILES notation for 2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene?
The canonical SMILES for 2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene is CC1=CC(C)(C)N2CCCc3cccc1c32.
What is the InChIKey of 2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene?
The InChIKey is ZUBGLELJKWBQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N/c1-11-10-15(2,3)16-9-5-7-12-6-4-8-13(11)14(12)16/h4,6,8,10H,5,7,9H2,1-3H3.
What are the key properties of 2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene?
2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene has a molecular weight of 213.32 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene is sourced from PubChem (CID 86050504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).