2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol

C21H32N2O2 — CID 70731413

IUPAC2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(Cc1cccc(OCCO)c1)C2
InChIInChI=1S/C21H32N2O2/c1-17(2)8-9-23-15-19-6-7-20(23)16-22(14-19)13-18-4-3-5-21(12-18)25-11-10-24/h3-5,8,12,19-20,24H,6-7,9-11,13-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyBVMRPTWHRHOEMU-VQTJNVASSA-N
MW344.50 g/mol
LogP2.92
Rot. Bonds7

About 2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol

2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol (PubChem CID 70731413) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
PubChem CID70731413
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(Cc1cccc(OCCO)c1)C2
InChIInChI=1S/C21H32N2O2/c1-17(2)8-9-23-15-19-6-7-20(23)16-22(14-19)13-18-4-3-5-21(12-18)25-11-10-24/h3-5,8,12,19-20,24H,6-7,9-11,13-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyBVMRPTWHRHOEMU-VQTJNVASSA-N
XLogP2.92
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 133113884
2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45226674
2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 72926829
1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine
CID 70775354
(1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70759176
3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine
CID 70735010
2-[(1S,5S)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135092055
(3R,4R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-methyl-3-propan-2-ylpyrrolidin-3-ol
CID 86283734
2-[(2S)-4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51635094
2-[3-[[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methyl]phenoxy]ethanol
CID 45249761
(3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138387669
1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 72898667

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol (CID 70731413) is 2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol is CC(C)=CCN1C[C@H]2CC[C@@H]1CN(Cc1cccc(OCCO)c1)C2.
What is the InChIKey of 2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol?
The InChIKey is BVMRPTWHRHOEMU-VQTJNVASSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-17(2)8-9-23-15-19-6-7-20(23)16-22(14-19)13-18-4-3-5-21(12-18)25-11-10-24/h3-5,8,12,19-20,24H,6-7,9-11,13-16H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol?
2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol has a molecular weight of 344.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 70731413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).