9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene

C23H27NO — CID 171971041

IUPAC9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene
SMILESCCOc1ccccc1C1=CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H27NO/c1-2-25-23-14-7-6-13-22(23)19-15-20-11-8-12-21(16-19)24(20)17-18-9-4-3-5-10-18/h3-7,9-10,13-15,20-21H,2,8,11-12,16-17H2,1H3
InChIKeyMAFCRORTNJIXLC-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.30
Rot. Bonds5

About 9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene

9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171971041) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171971041
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene
SMILESCCOc1ccccc1C1=CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H27NO/c1-2-25-23-14-7-6-13-22(23)19-15-20-11-8-12-21(16-19)24(20)17-18-9-4-3-5-10-18/h3-7,9-10,13-15,20-21H,2,8,11-12,16-17H2,1H3
InChIKeyMAFCRORTNJIXLC-UHFFFAOYSA-N
XLogP5.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171967717
9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
8-benzyl-3-(2-propan-2-yloxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971014
9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971661
9-benzyl-3-(4-chloro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971662
8-benzyl-3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972933
9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971039
9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971182
9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene
CID 171973242
9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971818
8-benzyl-3-[2-(2-ethoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171969286
9-benzyl-3-(3-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171973036

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene (CID 171971041) is 9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene is CCOc1ccccc1C1=CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is MAFCRORTNJIXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO/c1-2-25-23-14-7-6-13-22(23)19-15-20-11-8-12-21(16-19)24(20)17-18-9-4-3-5-10-18/h3-7,9-10,13-15,20-21H,2,8,11-12,16-17H2,1H3.
What are the key properties of 9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene?
9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 333.48 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171971041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).