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

C22H23Cl2N — CID 44576867

IUPAC(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccccc1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C22H22ClN.ClH/c1-24-19-12-14-22(24)20(13-7-16-5-3-2-4-6-16)21(15-19)17-8-10-18(23)11-9-17;/h2-6,8-11,19-22H,12,14-15H2,1H3;1H/t19-,20-,21+,22+;/m0./s1
InChIKeyWAIMVSIHYKGAQF-GAPKJMMISA-N
MW372.34 g/mol
LogP5.38
Rot. Bonds1

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

(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 44576867) has the molecular formula C22H23Cl2N and a molecular weight of 372.34 g/mol. Its IUPAC name is (1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID44576867
Molecular FormulaC22H23Cl2N
Molecular Weight372.34 g/mol
Exact Mass371.12
IUPAC Name(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccccc1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C22H22ClN.ClH/c1-24-19-12-14-22(24)20(13-7-16-5-3-2-4-6-16)21(15-19)17-8-10-18(23)11-9-17;/h2-6,8-11,19-22H,12,14-15H2,1H3;1H/t19-,20-,21+,22+;/m0./s1
InChIKeyWAIMVSIHYKGAQF-GAPKJMMISA-N
XLogP5.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.34
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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
(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)-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
4-[2-(4-Chlorophenyl)ethyl]-1-prop-2-ynylpiperidine
CID 134366910
4-(2-Chloro-5H-dibenzo[a,d]cyclohepten-10-yl)-1-methyl-piperidine
CID 13014681

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of (1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride (CID 44576867) is (1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for (1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for (1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride is CN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccccc1)[C@@H](c1ccc(Cl)cc1)C2.Cl.
What is the InChIKey of (1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is WAIMVSIHYKGAQF-GAPKJMMISA-N. The full InChI is InChI=1S/C22H22ClN.ClH/c1-24-19-12-14-22(24)20(13-7-16-5-3-2-4-6-16)21(15-19)17-8-10-18(23)11-9-17;/h2-6,8-11,19-22H,12,14-15H2,1H3;1H/t19-,20-,21+,22+;/m0./s1.
What are the key properties of (1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride?
(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 372.34 g/mol, XLogP of 5.38, 1 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)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 44576867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).