9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene

C19H20BrNS — CID 171973242

IUPAC9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene
SMILESBrc1cscc1C1=CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C19H20BrNS/c20-19-13-22-12-18(19)15-9-16-7-4-8-17(10-15)21(16)11-14-5-2-1-3-6-14/h1-3,5-6,9,12-13,16-17H,4,7-8,10-11H2
InChIKeyCYLVWUOOLMHKAW-UHFFFAOYSA-N
MW374.35 g/mol
LogP5.72
Rot. Bonds3

About 9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene

9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171973242) has the molecular formula C19H20BrNS and a molecular weight of 374.35 g/mol. Its IUPAC name is 9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171973242
Molecular FormulaC19H20BrNS
Molecular Weight374.35 g/mol
Exact Mass373.05
IUPAC Name9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene
SMILESBrc1cscc1C1=CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C19H20BrNS/c20-19-13-22-12-18(19)15-9-16-7-4-8-17(10-15)21(16)11-14-5-2-1-3-6-14/h1-3,5-6,9,12-13,16-17H,4,7-8,10-11H2
InChIKeyCYLVWUOOLMHKAW-UHFFFAOYSA-N
XLogP5.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.35
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971041
9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971818
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
9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971182
4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzamide
CID 171971254
9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971039
lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate
CID 102525351
[3-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]methanol
CID 171971550
9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971644
8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171967717

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene (CID 171973242) is 9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene is Brc1cscc1C1=CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is CYLVWUOOLMHKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNS/c20-19-13-22-12-18(19)15-9-16-7-4-8-17(10-15)21(16)11-14-5-2-1-3-6-14/h1-3,5-6,9,12-13,16-17H,4,7-8,10-11H2.
What are the key properties of 9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene?
9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 374.35 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171973242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).