but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol

C26H35NO — CID 170752361

IUPACbut-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
SMILESC=CCC.Oc1cccc(C23CCCC(C2)N(CCc2ccccc2)CC3)c1
InChIInChI=1S/C22H27NO.C4H8/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;1-3-4-2/h1-4,6-8,10,16,20,24H,5,9,11-15,17H2;3H,1,4H2,2H3
InChIKeyDQNIGPKQUQYZDG-UHFFFAOYSA-N
MW377.57 g/mol
LogP6.10
Rot. Bonds5

About but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol

but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol (PubChem CID 170752361) has the molecular formula C26H35NO and a molecular weight of 377.57 g/mol. Its IUPAC name is but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol.

Molecular Properties

Compound Namebut-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
PubChem CID170752361
Molecular FormulaC26H35NO
Molecular Weight377.57 g/mol
Exact Mass377.27
IUPAC Namebut-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
SMILESC=CCC.Oc1cccc(C23CCCC(C2)N(CCc2ccccc2)CC3)c1
InChIInChI=1S/C22H27NO.C4H8/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;1-3-4-2/h1-4,6-8,10,16,20,24H,5,9,11-15,17H2;3H,1,4H2,2H3
InChIKeyDQNIGPKQUQYZDG-UHFFFAOYSA-N
XLogP6.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 56.10
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

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
2-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 57485515
3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol
CID 12827431
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-[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
2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide
CID 91201439
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

Frequently Asked Questions

What is the IUPAC name of but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The IUPAC name of but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol (CID 170752361) is but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol.
What is the SMILES notation for but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The canonical SMILES for but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol is C=CCC.Oc1cccc(C23CCCC(C2)N(CCc2ccccc2)CC3)c1.
What is the InChIKey of but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The InChIKey is DQNIGPKQUQYZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO.C4H8/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;1-3-4-2/h1-4,6-8,10,16,20,24H,5,9,11-15,17H2;3H,1,4H2,2H3.
What are the key properties of but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol has a molecular weight of 377.57 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol is sourced from PubChem (CID 170752361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).