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

C21H32N2O2 — CID 133113884

IUPAC2-[2-[[(1R,5S)-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(Cc1ccccc1OCCO)C2
InChIInChI=1S/C21H32N2O2/c1-17(2)9-10-23-14-18-7-8-20(23)16-22(13-18)15-19-5-3-4-6-21(19)25-12-11-24/h3-6,9,18,20,24H,7-8,10-16H2,1-2H3/t18-,20+/m1/s1
InChIKeyNSOWLHQSJHWXQQ-QUCCMNQESA-N
MW344.50 g/mol
LogP2.92
Rot. Bonds7

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

2-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol (PubChem CID 133113884) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
PubChem CID133113884
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name2-[2-[[(1R,5S)-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(Cc1ccccc1OCCO)C2
InChIInChI=1S/C21H32N2O2/c1-17(2)9-10-23-14-18-7-8-20(23)16-22(13-18)15-19-5-3-4-6-21(19)25-12-11-24/h3-6,9,18,20,24H,7-8,10-16H2,1-2H3/t18-,20+/m1/s1
InChIKeyNSOWLHQSJHWXQQ-QUCCMNQESA-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-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 70731413
3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine
CID 70735010
(1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70759176
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
2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 72926829
(3S,4R)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155911283
2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol
CID 97148098
1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133119220
(1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133133786
(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133135979
(1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 77080098
2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline
CID 70707913

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol (CID 133113884) is 2-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[2-[[(1R,5S)-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(Cc1ccccc1OCCO)C2.
What is the InChIKey of 2-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol?
The InChIKey is NSOWLHQSJHWXQQ-QUCCMNQESA-N. The full InChI is InChI=1S/C21H32N2O2/c1-17(2)9-10-23-14-18-7-8-20(23)16-22(13-18)15-19-5-3-4-6-21(19)25-12-11-24/h3-6,9,18,20,24H,7-8,10-16H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of 2-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol?
2-[2-[[(1R,5S)-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-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 133113884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).