ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol

C24H31NO — CID 170752331

IUPACethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
SMILESC=C.Oc1cccc(C23CCCC(C2)N(CCc2ccccc2)CC3)c1
InChIInChI=1S/C22H27NO.C2H4/c24-21-10-4-8-19(16-21)22-12-5-9-20(17-22)23(15-13-22)14-11-18-6-2-1-3-7-18;1-2/h1-4,6-8,10,16,20,24H,5,9,11-15,17H2;1-2H2
InChIKeyDRMGGBYGVIWQOG-UHFFFAOYSA-N
MW349.52 g/mol
LogP5.32
Rot. Bonds4

About ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol

ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol (PubChem CID 170752331) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol.

Molecular Properties

Compound Nameethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
PubChem CID170752331
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Nameethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
SMILESC=C.Oc1cccc(C23CCCC(C2)N(CCc2ccccc2)CC3)c1
InChIInChI=1S/C22H27NO.C2H4/c24-21-10-4-8-19(16-21)22-12-5-9-20(17-22)23(15-13-22)14-11-18-6-2-1-3-7-18;1-2/h1-4,6-8,10,16,20,24H,5,9,11-15,17H2;1-2H2
InChIKeyDRMGGBYGVIWQOG-UHFFFAOYSA-N
XLogP5.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 46877850
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
2-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 57485515
3-[8-(hydroxymethyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 139511644
3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol
CID 73356767
3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol
CID 12827431
3-[6-(cyclopropylmethyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol
CID 3045872
3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
CID 173433934
3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 155771773
3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol
CID 10409197
3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
CID 11235074

Frequently Asked Questions

What is the IUPAC name of ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The IUPAC name of ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol (CID 170752331) is ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol.
What is the SMILES notation for ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The canonical SMILES for ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol is C=C.Oc1cccc(C23CCCC(C2)N(CCc2ccccc2)CC3)c1.
What is the InChIKey of ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The InChIKey is DRMGGBYGVIWQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO.C2H4/c24-21-10-4-8-19(16-21)22-12-5-9-20(17-22)23(15-13-22)14-11-18-6-2-1-3-7-18;1-2/h1-4,6-8,10,16,20,24H,5,9,11-15,17H2;1-2H2.
What are the key properties of ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol has a molecular weight of 349.52 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol is sourced from PubChem (CID 170752331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).