3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol

C17H23NO — CID 12827431

IUPAC3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol
SMILESC=CCN1CCCC2(c3cccc(O)c3)CCC1C2
InChIInChI=1S/C17H23NO/c1-2-10-18-11-4-8-17(9-7-15(18)13-17)14-5-3-6-16(19)12-14/h2-3,5-6,12,15,19H,1,4,7-11,13H2
InChIKeyZLLZQCWXBYOELP-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.46
Rot. Bonds3

About 3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol

3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol (PubChem CID 12827431) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol.

Molecular Properties

Compound Name3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol
PubChem CID12827431
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol
SMILESC=CCN1CCCC2(c3cccc(O)c3)CCC1C2
InChIInChI=1S/C17H23NO/c1-2-10-18-11-4-8-17(9-7-15(18)13-17)14-5-3-6-16(19)12-14/h2-3,5-6,12,15,19H,1,4,7-11,13H2
InChIKeyZLLZQCWXBYOELP-UHFFFAOYSA-N
XLogP3.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.46
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

but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752361
ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752331
3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 46877850
3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide
CID 71396949
3-[6-(cyclopropylmethyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol
CID 3045872
1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane
CID 3045746
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
oxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane
CID 12827412
3-[(1S,5R)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 129386349
3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol
CID 70606212
3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol
CID 73356767

Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol?
The IUPAC name of 3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol (CID 12827431) is 3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol.
What is the SMILES notation for 3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol?
The canonical SMILES for 3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol is C=CCN1CCCC2(c3cccc(O)c3)CCC1C2.
What is the InChIKey of 3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol?
The InChIKey is ZLLZQCWXBYOELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-2-10-18-11-4-8-17(9-7-15(18)13-17)14-5-3-6-16(19)12-14/h2-3,5-6,12,15,19H,1,4,7-11,13H2.
What are the key properties of 3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol?
3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol has a molecular weight of 257.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol is sourced from PubChem (CID 12827431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).