3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane

C14H19NO — CID 91429210

IUPAC3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane
SMILESc1ccc(OCCCN2CC3CC3C2)cc1
InChIInChI=1S/C14H19NO/c1-2-5-14(6-3-1)16-8-4-7-15-10-12-9-13(12)11-15/h1-3,5-6,12-13H,4,7-11H2
InChIKeyKIAVYJSZDFEXPI-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.41
Rot. Bonds5

About 3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane

3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 91429210) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane
PubChem CID91429210
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane
SMILESc1ccc(OCCCN2CC3CC3C2)cc1
InChIInChI=1S/C14H19NO/c1-2-5-14(6-3-1)16-8-4-7-15-10-12-9-13(12)11-15/h1-3,5-6,12-13H,4,7-11H2
InChIKeyKIAVYJSZDFEXPI-UHFFFAOYSA-N
XLogP2.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.41
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[3.2.2]nonane
CID 97356188
(1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
CID 154908285
4-methyl-1-(3-phenoxypropyl)pyrrolidin-3-amine
CID 103577059
3,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]piperidine
CID 23150265
1-(3-phenoxypropyl)piperazine
CID 2760351
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
(3R)-1-(3-phenoxypropyl)piperidin-3-amine
CID 102977310
3-ethyl-1-(3-phenoxypropyl)pyrrolidine
CID 126692357
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
1-(3-phenoxypropyl)-N-propylpyrrolidin-3-amine
CID 55068553
4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole
CID 23727804

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane (CID 91429210) is 3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane is c1ccc(OCCCN2CC3CC3C2)cc1.
What is the InChIKey of 3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is KIAVYJSZDFEXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-5-14(6-3-1)16-8-4-7-15-10-12-9-13(12)11-15/h1-3,5-6,12-13H,4,7-11H2.
What are the key properties of 3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane?
3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 217.31 g/mol, XLogP of 2.41, 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[3.1.0]hexane is sourced from PubChem (CID 91429210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).