3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one

C16H22N2O2 — CID 84612545

IUPAC3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one
SMILESCCCN1C2CCC(C(=O)C2)C1c1ccc(O)c(N)c1
InChIInChI=1S/C16H22N2O2/c1-2-7-18-11-4-5-12(15(20)9-11)16(18)10-3-6-14(19)13(17)8-10/h3,6,8,11-12,16,19H,2,4-5,7,9,17H2,1H3
InChIKeyFJTBICNOASYBCM-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.48
Rot. Bonds3

About 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one

3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612545) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612545
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one
SMILESCCCN1C2CCC(C(=O)C2)C1c1ccc(O)c(N)c1
InChIInChI=1S/C16H22N2O2/c1-2-7-18-11-4-5-12(15(20)9-11)16(18)10-3-6-14(19)13(17)8-10/h3,6,8,11-12,16,19H,2,4-5,7,9,17H2,1H3
InChIKeyFJTBICNOASYBCM-UHFFFAOYSA-N
XLogP2.48
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one
CID 84612567
2-(3,4-Difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612682
3-(3-Amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612683
1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one
CID 155475556
1-[3-[4-[[2-Hydroxy-5-[1-(methylamino)-2-oxopropyl]phenyl]diazenyl]phenyl]cyclohexyl]decan-5-one
CID 176612018
1-[(3-Amino-4-hydroxyphenyl)methyl]piperidine-3-carboxamide
CID 43375566
(1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 53342321
1-[(3-Amino-4-hydroxyphenyl)methyl]-6-methylpiperidine-3-carboxamide
CID 54990074
2-[1-[(3-Amino-4-hydroxyphenyl)methyl]piperidin-4-yl]acetamide
CID 54990318
2-Amino-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol
CID 61216490
2-Amino-4-[[(4-ethylcyclohexyl)-methylamino]methyl]phenol
CID 61450727
3-(4-Hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 76016601

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one (CID 84612545) is 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one is CCCN1C2CCC(C(=O)C2)C1c1ccc(O)c(N)c1.
What is the InChIKey of 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is FJTBICNOASYBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-7-18-11-4-5-12(15(20)9-11)16(18)10-3-6-14(19)13(17)8-10/h3,6,8,11-12,16,19H,2,4-5,7,9,17H2,1H3.
What are the key properties of 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one?
3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 274.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).