3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane

C17H25NO — CID 97356188

IUPAC3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane
SMILESc1ccc(OCCCN2CC3CCC(CC3)C2)cc1
InChIInChI=1S/C17H25NO/c1-2-5-17(6-3-1)19-12-4-11-18-13-15-7-8-16(14-18)10-9-15/h1-3,5-6,15-16H,4,7-14H2
InChIKeyDHCWQQHIXJKNAC-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.58
Rot. Bonds5

About 3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane

3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane (PubChem CID 97356188) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane
PubChem CID97356188
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane
SMILESc1ccc(OCCCN2CC3CCC(CC3)C2)cc1
InChIInChI=1S/C17H25NO/c1-2-5-17(6-3-1)19-12-4-11-18-13-15-7-8-16(14-18)10-9-15/h1-3,5-6,15-16H,4,7-14H2
InChIKeyDHCWQQHIXJKNAC-UHFFFAOYSA-N
XLogP3.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol
CID 79410528
3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane
CID 91429210
4-methyl-1-(3-phenoxypropyl)pyrrolidin-3-amine
CID 103577059
(3R)-1-(3-phenoxypropyl)piperidin-3-amine
CID 102977310
3-ethyl-1-(3-phenoxypropyl)pyrrolidine
CID 126692357
(1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
CID 154908285
3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride
CID 117068074
2,5-dimethyl-1-(3-phenoxypropyl)pyrrolidine
CID 123293615
1-(3-phenoxypropyl)piperazine
CID 2760351
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
N,N-dimethyl-2-[1-(3-phenoxypropyl)piperidin-4-yl]ethanamine
CID 19085410
3,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]piperidine
CID 23150265

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane?
The IUPAC name of 3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane (CID 97356188) is 3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane.
What is the SMILES notation for 3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane?
The canonical SMILES for 3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane is c1ccc(OCCCN2CC3CCC(CC3)C2)cc1.
What is the InChIKey of 3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane?
The InChIKey is DHCWQQHIXJKNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-2-5-17(6-3-1)19-12-4-11-18-13-15-7-8-16(14-18)10-9-15/h1-3,5-6,15-16H,4,7-14H2.
What are the key properties of 3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane?
3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane has a molecular weight of 259.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane is sourced from PubChem (CID 97356188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).