2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

C18H27NO2 — CID 110539080

IUPAC2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCCCCOc1cccc(CC2C(O)C3CCN2CC3)c1
InChIInChI=1S/C18H27NO2/c1-2-3-11-21-16-6-4-5-14(12-16)13-17-18(20)15-7-9-19(17)10-8-15/h4-6,12,15,17-18,20H,2-3,7-11,13H2,1H3
InChIKeyTWHPJNZCAVXCFU-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.86
Rot. Bonds6

About 2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 110539080) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID110539080
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCCCCOc1cccc(CC2C(O)C3CCN2CC3)c1
InChIInChI=1S/C18H27NO2/c1-2-3-11-21-16-6-4-5-14(12-16)13-17-18(20)15-7-9-19(17)10-8-15/h4-6,12,15,17-18,20H,2-3,7-11,13H2,1H3
InChIKeyTWHPJNZCAVXCFU-UHFFFAOYSA-N
XLogP2.86
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110535509
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
[3-(2-butoxyethoxy)phenyl]methanol
CID 61483192
2-(3-butoxyphenyl)-1-(1-methylpiperidin-2-yl)ethanamine
CID 70563834
2-[2-(4-pentoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 23193456
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
2-(3-butoxyphenyl)-N-methyl-1-(1-methylpiperidin-2-yl)ethanamine
CID 70565270
1-butoxy-3-[2-(4-methylcyclohexyl)ethyl]benzene
CID 59545229
N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide
CID 111049546
4-[[(3-butoxyphenyl)methylamino]methyl]cyclohexan-1-amine
CID 59230604
1-(3-butoxyphenyl)butan-2-one
CID 82161239
N'-[(3-butoxyphenyl)methyl]morpholine-4-carboximidamide
CID 111049500

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 110539080) is 2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol is CCCCOc1cccc(CC2C(O)C3CCN2CC3)c1.
What is the InChIKey of 2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is TWHPJNZCAVXCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-2-3-11-21-16-6-4-5-14(12-16)13-17-18(20)15-7-9-19(17)10-8-15/h4-6,12,15,17-18,20H,2-3,7-11,13H2,1H3.
What are the key properties of 2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol?
2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 289.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 110539080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).