9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene

C23H27NO — CID 171971039

IUPAC9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
SMILESCOc1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)c(C)c1
InChIInChI=1S/C23H27NO/c1-17-13-22(25-2)11-12-23(17)19-14-20-9-6-10-21(15-19)24(20)16-18-7-4-3-5-8-18/h3-5,7-8,11-14,20-21H,6,9-10,15-16H2,1-2H3
InChIKeyUOOPWHVWWBDGAT-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.21
Rot. Bonds4

About 9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene

9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171971039) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171971039
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
SMILESCOc1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)c(C)c1
InChIInChI=1S/C23H27NO/c1-17-13-22(25-2)11-12-23(17)19-14-20-9-6-10-21(15-19)24(20)16-18-7-4-3-5-8-18/h3-5,7-8,11-14,20-21H,6,9-10,15-16H2,1-2H3
InChIKeyUOOPWHVWWBDGAT-UHFFFAOYSA-N
XLogP5.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-benzyl-3-(4-chloro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971662
9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971661
9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971182
8-benzyl-3-(4-methoxy-3,5-dimethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971011
9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171968214
9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971041
9-benzyl-7-(2-fluoro-4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971074
9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971644
9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971818
9-benzyl-3-(3-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171973036
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971649

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene (CID 171971039) is 9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene is COc1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)c(C)c1.
What is the InChIKey of 9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is UOOPWHVWWBDGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO/c1-17-13-22(25-2)11-12-23(17)19-14-20-9-6-10-21(15-19)24(20)16-18-7-4-3-5-8-18/h3-5,7-8,11-14,20-21H,6,9-10,15-16H2,1-2H3.
What are the key properties of 9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 333.48 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171971039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).