3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene

C21H31N — CID 171973555

IUPAC3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCC(C)c1cccc(C(C)C)c1C1=CC2CCCC(C1)N2C
InChIInChI=1S/C21H31N/c1-14(2)19-10-7-11-20(15(3)4)21(19)16-12-17-8-6-9-18(13-16)22(17)5/h7,10-12,14-15,17-18H,6,8-9,13H2,1-5H3
InChIKeyNXVLBIIAKANRQY-UHFFFAOYSA-N
MW297.49 g/mol
LogP5.57
Rot. Bonds3

About 3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene

3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171973555) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171973555
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCC(C)c1cccc(C(C)C)c1C1=CC2CCCC(C1)N2C
InChIInChI=1S/C21H31N/c1-14(2)19-10-7-11-20(15(3)4)21(19)16-12-17-8-6-9-18(13-16)22(17)5/h7,10-12,14-15,17-18H,6,8-9,13H2,1-5H3
InChIKeyNXVLBIIAKANRQY-UHFFFAOYSA-N
XLogP5.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2,6-dimethoxyphenyl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171975182
9-methyl-3-(4-pyridin-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171973283
3,9-dimethyl-9-azabicyclo[3.3.1]non-2-ene
CID 138582721
9-[4-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]carbazole
CID 171967830
9-methyl-3-(1-phenylpyrazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene
CID 171974333
3-(9H-fluoren-2-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171972376
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171974636
tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate
CID 171972602
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171972788
3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171973454
9-methyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene
CID 171974487
3-(2,3-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene
CID 11956046

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene (CID 171973555) is 3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene is CC(C)c1cccc(C(C)C)c1C1=CC2CCCC(C1)N2C.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is NXVLBIIAKANRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N/c1-14(2)19-10-7-11-20(15(3)4)21(19)16-12-17-8-6-9-18(13-16)22(17)5/h7,10-12,14-15,17-18H,6,8-9,13H2,1-5H3.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 297.49 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171973555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).