9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene

C22H24ClN — CID 171971661

IUPAC9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
SMILESCc1ccc(Cl)c(C2=CC3CCCC(C2)N3Cc2ccccc2)c1
InChIInChI=1S/C22H24ClN/c1-16-10-11-22(23)21(12-16)18-13-19-8-5-9-20(14-18)24(19)15-17-6-3-2-4-7-17/h2-4,6-7,10-13,19-20H,5,8-9,14-15H2,1H3
InChIKeyKYDFNDSSIVFAJS-UHFFFAOYSA-N
MW337.89 g/mol
LogP5.86
Rot. Bonds3

About 9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene

9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171971661) has the molecular formula C22H24ClN and a molecular weight of 337.89 g/mol. Its IUPAC name is 9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171971661
Molecular FormulaC22H24ClN
Molecular Weight337.89 g/mol
Exact Mass337.16
IUPAC Name9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
SMILESCc1ccc(Cl)c(C2=CC3CCCC(C2)N3Cc2ccccc2)c1
InChIInChI=1S/C22H24ClN/c1-16-10-11-22(23)21(12-16)18-13-19-8-5-9-20(14-18)24(19)15-17-6-3-2-4-7-17/h2-4,6-7,10-13,19-20H,5,8-9,14-15H2,1H3
InChIKeyKYDFNDSSIVFAJS-UHFFFAOYSA-N
XLogP5.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.89
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9-benzyl-3-(4-chloro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971662
8-benzyl-3-(2,5-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972923
9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971649
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
5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid
CID 171969656
9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971041
8-benzyl-3-(2,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972922
9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene
CID 171973242
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

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene (CID 171971661) is 9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene is Cc1ccc(Cl)c(C2=CC3CCCC(C2)N3Cc2ccccc2)c1.
What is the InChIKey of 9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is KYDFNDSSIVFAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN/c1-16-10-11-22(23)21(12-16)18-13-19-8-5-9-20(14-18)24(19)15-17-6-3-2-4-7-17/h2-4,6-7,10-13,19-20H,5,8-9,14-15H2,1H3.
What are the key properties of 9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene?
9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 337.89 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171971661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).