4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene

C16H21N — CID 90685841

IUPAC4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene
SMILESCC(C)C1=CC=C2C=CC(C)(C)N=CC2=CC1
InChIInChI=1S/C16H21N/c1-12(2)13-5-7-14-9-10-16(3,4)17-11-15(14)8-6-13/h5,7-12H,6H2,1-4H3
InChIKeyWNBHEARDTIRWBE-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.24
Rot. Bonds1

About 4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene

4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene (PubChem CID 90685841) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene.

Molecular Properties

Compound Name4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene
PubChem CID90685841
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene
SMILESCC(C)C1=CC=C2C=CC(C)(C)N=CC2=CC1
InChIInChI=1S/C16H21N/c1-12(2)13-5-7-14-9-10-16(3,4)17-11-15(14)8-6-13/h5,7-12H,6H2,1-4H3
InChIKeyWNBHEARDTIRWBE-UHFFFAOYSA-N
XLogP4.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene with MolForge

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Related Compounds

5,10-Undecadien-3-amine, 2-methyl-N-(2-methyl-2-propenylidene)-
CID 5371390
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CID 91334591
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2-Ethyl-2,6-dimethylazepine
CID 123385382
3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine
CID 123926639
(2Z)-N-ethyl-2-ethylidene-4-methyl-3-methylidenepentan-1-imine
CID 129067097
2,2-Dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine
CID 129067643
N-[(Z,2E)-5-methyl-2-pentylideneoct-3-enyl]pentan-1-imine
CID 130183025
(2Z)-2-ethylidene-N,4-dimethyl-3-methylidenepentan-1-imine
CID 132198177
3-[(Z)-2,5-dimethylhex-3-en-3-yl]-5-ethenyl-4-methyl-2H-azepine
CID 134547707
(Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine
CID 135294770
3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine
CID 137435393

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene?
The IUPAC name of 4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene (CID 90685841) is 4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene.
What is the SMILES notation for 4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene?
The canonical SMILES for 4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene is CC(C)C1=CC=C2C=CC(C)(C)N=CC2=CC1.
What is the InChIKey of 4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene?
The InChIKey is WNBHEARDTIRWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-12(2)13-5-7-14-9-10-16(3,4)17-11-15(14)8-6-13/h5,7-12H,6H2,1-4H3.
What are the key properties of 4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene?
4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene has a molecular weight of 227.35 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene is sourced from PubChem (CID 90685841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).