(1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride

C16H19Br2Cl2N — CID 44576827

IUPAC(1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C=C(Br)Br)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C16H18Br2ClN.ClH/c1-20-12-6-7-15(20)14(9-16(17)18)13(8-12)10-2-4-11(19)5-3-10;/h2-5,9,12-15H,6-8H2,1H3;1H/t12-,13+,14-,15+;/m0./s1
InChIKeyDNTKPSJIKIXCOA-VZXSFKIWSA-N
MW456.05 g/mol
LogP5.96
Rot. Bonds2

About (1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride

(1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 44576827) has the molecular formula C16H19Br2Cl2N and a molecular weight of 456.05 g/mol. Its IUPAC name is (1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name(1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID44576827
Molecular FormulaC16H19Br2Cl2N
Molecular Weight456.05 g/mol
Exact Mass452.93
IUPAC Name(1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C=C(Br)Br)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C16H18Br2ClN.ClH/c1-20-12-6-7-15(20)14(9-16(17)18)13(8-12)10-2-4-11(19)5-3-10;/h2-5,9,12-15H,6-8H2,1H3;1H/t12-,13+,14-,15+;/m0./s1
InChIKeyDNTKPSJIKIXCOA-VZXSFKIWSA-N
XLogP5.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.05
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride with MolForge

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Related Compounds

3-(4-Chloro-phenyl)-2-(2-chloro-vinyl)-8-methyl-8-aza-bicyclo[3.2.1]octane
CID 9948112
3-(4-Chloro-phenyl)-8-methyl-2-vinyl-8-aza-bicyclo[3.2.1]octane
CID 15679192
(3S,4S)-4-(4-Chlorophenyl)-1-methyl-3-propylpiperidine
CID 9837874
4-(4-Chlorophenyl)-1-propylpiperidine
CID 70686262
(2S,3S)-2-Butyl-3-(4-chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane
CID 44335535
(2R,3S)-3-(4-Chloro-phenyl)-2-((Z)-2-chloro-vinyl)-8-methyl-8-aza-bicyclo[3.2.1]octane
CID 44335537
(2S,3S)-3-(4-Chloro-phenyl)-8-methyl-2-((E)-styryl)-8-aza-bicyclo[3.2.1]octane
CID 44335538
(2S,3S)-3-(4-Chloro-phenyl)-8-methyl-2-propyl-8-aza-bicyclo[3.2.1]octane
CID 44335593
(2S,3S)-3-(4-Chloro-phenyl)-8-methyl-2-((Z)-styryl)-8-aza-bicyclo[3.2.1]octane
CID 44335604
3-(4-Chlorophenyl)-5-methylidene-7-azatricyclo[5.3.0.04,8]decane
CID 44416034
(1R,2R,3S,5S)-2-(2,2-dibromoethenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane;hydrochloride
CID 44576825
(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride
CID 44576867

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of (1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride (CID 44576827) is (1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for (1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for (1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride is CN1[C@H]2CC[C@@H]1[C@@H](C=C(Br)Br)[C@@H](c1ccc(Cl)cc1)C2.Cl.
What is the InChIKey of (1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is DNTKPSJIKIXCOA-VZXSFKIWSA-N. The full InChI is InChI=1S/C16H18Br2ClN.ClH/c1-20-12-6-7-15(20)14(9-16(17)18)13(8-12)10-2-4-11(19)5-3-10;/h2-5,9,12-15H,6-8H2,1H3;1H/t12-,13+,14-,15+;/m0./s1.
What are the key properties of (1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
(1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 456.05 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 44576827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).