3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol

C22H23Cl2NO — CID 166927353

IUPAC3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol
SMILESCN1CCC2(c3cccc(O)c3)CC/C(=C/c3ccc(Cl)c(Cl)c3)C1C2
InChIInChI=1S/C22H23Cl2NO/c1-25-10-9-22(17-3-2-4-18(26)13-17)8-7-16(21(25)14-22)11-15-5-6-19(23)20(24)12-15/h2-6,11-13,21,26H,7-10,14H2,1H3/b16-11-
InChIKeyYWJVFDNRZRRHBW-WJDWOHSUSA-N
MW388.34 g/mol
LogP5.91
Rot. Bonds2

About 3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol

3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol (PubChem CID 166927353) has the molecular formula C22H23Cl2NO and a molecular weight of 388.34 g/mol. Its IUPAC name is 3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol.

Molecular Properties

Compound Name3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol
PubChem CID166927353
Molecular FormulaC22H23Cl2NO
Molecular Weight388.34 g/mol
Exact Mass387.12
IUPAC Name3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol
SMILESCN1CCC2(c3cccc(O)c3)CC/C(=C/c3ccc(Cl)c(Cl)c3)C1C2
InChIInChI=1S/C22H23Cl2NO/c1-25-10-9-22(17-3-2-4-18(26)13-17)8-7-16(21(25)14-22)11-15-5-6-19(23)20(24)12-15/h2-6,11-13,21,26H,7-10,14H2,1H3/b16-11-
InChIKeyYWJVFDNRZRRHBW-WJDWOHSUSA-N
XLogP5.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.34
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol with MolForge

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Related Compounds

(1S,5R,8E)-8-[(3-chlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 10785216
(1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 90654978
(8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one
CID 10596136
(1S,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 15956690
(1S,5S,8Z)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 15286258
3-[(1R,5R,8S)-2,8-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 73353693
3-(1-bicyclo[1.1.1]pentanyl)phenol
CID 122235352
2,4-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-ol
CID 173233695
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol
CID 6480430
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150
but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752361
3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide
CID 71396949

Frequently Asked Questions

What is the IUPAC name of 3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The IUPAC name of 3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol (CID 166927353) is 3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol.
What is the SMILES notation for 3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The canonical SMILES for 3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol is CN1CCC2(c3cccc(O)c3)CC/C(=C/c3ccc(Cl)c(Cl)c3)C1C2.
What is the InChIKey of 3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The InChIKey is YWJVFDNRZRRHBW-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H23Cl2NO/c1-25-10-9-22(17-3-2-4-18(26)13-17)8-7-16(21(25)14-22)11-15-5-6-19(23)20(24)12-15/h2-6,11-13,21,26H,7-10,14H2,1H3/b16-11-.
What are the key properties of 3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol has a molecular weight of 388.34 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol is sourced from PubChem (CID 166927353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).