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

C17H22Br2ClN — CID 44576825

IUPAC(1R,2R,3S,5S)-2-(2,2-dibromoethenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C=C(Br)Br)N3C)cc1.Cl
InChIInChI=1S/C17H21Br2N.ClH/c1-11-3-5-12(6-4-11)14-9-13-7-8-16(20(13)2)15(14)10-17(18)19;/h3-6,10,13-16H,7-9H2,1-2H3;1H/t13-,14+,15-,16+;/m0./s1
InChIKeyOHTMMULBWQHGBT-JRJWNBDDSA-N
MW435.63 g/mol
LogP5.61
Rot. Bonds2

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

(1R,2R,3S,5S)-2-(2,2-dibromoethenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 44576825) has the molecular formula C17H22Br2ClN and a molecular weight of 435.63 g/mol. Its IUPAC name is (1R,2R,3S,5S)-2-(2,2-dibromoethenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name(1R,2R,3S,5S)-2-(2,2-dibromoethenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID44576825
Molecular FormulaC17H22Br2ClN
Molecular Weight435.63 g/mol
Exact Mass432.98
IUPAC Name(1R,2R,3S,5S)-2-(2,2-dibromoethenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C=C(Br)Br)N3C)cc1.Cl
InChIInChI=1S/C17H21Br2N.ClH/c1-11-3-5-12(6-4-11)14-9-13-7-8-16(20(13)2)15(14)10-17(18)19;/h3-6,10,13-16H,7-9H2,1-2H3;1H/t13-,14+,15-,16+;/m0./s1
InChIKeyOHTMMULBWQHGBT-JRJWNBDDSA-N
XLogP5.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.63
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3R,5R)-8-methyl-3-(4-methylphenyl)-2-phenyl-8-azabicyclo[3.2.1]octane
CID 46878020
(1R,5S)-3-[2,2-bis(2-methylphenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide
CID 44234687
2-beta-(4-Fluorophenyl)-3-beta-(4-methylphenyl)tropane
CID 44421486
(1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 44576827
(1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride
CID 44576865
(3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane
CID 46878022
5-Methylene-3-p-tolyl-7-aza-tricyclo[5.3.0.0*4,8*]decane
CID 15405849
2-alpha-3-alpha-Diphenyltropane
CID 18391094
(2S,3R)-8-methyl-2,3-diphenyl-8-azabicyclo[3.2.1]octane
CID 18391096
8-Methyl-2-phenyl-3-p-tolyl-8-aza-bicyclo[3.2.1]octane
CID 44295769
(1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide
CID 66604761
(2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine
CID 46937121

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-2-(2,2-dibromoethenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of (1R,2R,3S,5S)-2-(2,2-dibromoethenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane;hydrochloride (CID 44576825) is (1R,2R,3S,5S)-2-(2,2-dibromoethenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for (1R,2R,3S,5S)-2-(2,2-dibromoethenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for (1R,2R,3S,5S)-2-(2,2-dibromoethenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane;hydrochloride is Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C=C(Br)Br)N3C)cc1.Cl.
What is the InChIKey of (1R,2R,3S,5S)-2-(2,2-dibromoethenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is OHTMMULBWQHGBT-JRJWNBDDSA-N. The full InChI is InChI=1S/C17H21Br2N.ClH/c1-11-3-5-12(6-4-11)14-9-13-7-8-16(20(13)2)15(14)10-17(18)19;/h3-6,10,13-16H,7-9H2,1-2H3;1H/t13-,14+,15-,16+;/m0./s1.
What are the key properties of (1R,2R,3S,5S)-2-(2,2-dibromoethenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane;hydrochloride?
(1R,2R,3S,5S)-2-(2,2-dibromoethenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 435.63 g/mol, XLogP of 5.61, 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)-2-(2,2-dibromoethenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 44576825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).