3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene

C13H13Cl2N — CID 10220657

IUPAC3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESClc1ccc(C2=CC3CCC(C2)N3)cc1Cl
InChIInChI=1S/C13H13Cl2N/c14-12-4-1-8(7-13(12)15)9-5-10-2-3-11(6-9)16-10/h1,4-5,7,10-11,16H,2-3,6H2
InChIKeyWNTMTTVEDFGEMS-UHFFFAOYSA-N
MW254.16 g/mol
LogP3.90
Rot. Bonds1

About 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene

3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 10220657) has the molecular formula C13H13Cl2N and a molecular weight of 254.16 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID10220657
Molecular FormulaC13H13Cl2N
Molecular Weight254.16 g/mol
Exact Mass253.04
IUPAC Name3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESClc1ccc(C2=CC3CCC(C2)N3)cc1Cl
InChIInChI=1S/C13H13Cl2N/c14-12-4-1-8(7-13(12)15)9-5-10-2-3-11(6-9)16-10/h1,4-5,7,10-11,16H,2-3,6H2
InChIKeyWNTMTTVEDFGEMS-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 11658655
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CID 185717
1-(3,4-Dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 9795276
(RS/SR)-2-[1-(3,4-dichlorophenyl)butyl]piperidine
CID 16102764
4-(4-Chlorophenyl)-1,2,3,6-tetrahydropyridinium chloride
CID 2723612
3-(4-Chlorophenyl)-2-nortropene
CID 9859279
[2-(3,4-Dichloro-phenyl)-ethyl]-(2-pyrrolidin-1-yl-cyclohexyl)-amine
CID 9905985
3,4-Dichloro-alpha-methylbenzeneethanamine
CID 17535
N-((3,4-dichlorophenyl)methyl)cyclopropanamine
CID 4719898
(RR/SS)-2-[1-(3,4-dichlorophenyl)-3-methylbutyl]-piperidine
CID 16102766
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CID 45380183

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene (CID 10220657) is 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene is Clc1ccc(C2=CC3CCC(C2)N3)cc1Cl.
What is the InChIKey of 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is WNTMTTVEDFGEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N/c14-12-4-1-8(7-13(12)15)9-5-10-2-3-11(6-9)16-10/h1,4-5,7,10-11,16H,2-3,6H2.
What are the key properties of 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene?
3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 254.16 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 10220657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).