9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane

C17H25NO2 — CID 114333662

IUPAC9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane
SMILESc1ccc(CCCCN2CCCC3(C2)OCCO3)cc1
InChIInChI=1S/C17H25NO2/c1-2-7-16(8-3-1)9-4-5-11-18-12-6-10-17(15-18)19-13-14-20-17/h1-3,7-8H,4-6,9-15H2
InChIKeyMQHLJEVWLAYXRU-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.85
Rot. Bonds5

About 9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane

9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane (PubChem CID 114333662) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane
PubChem CID114333662
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane
SMILESc1ccc(CCCCN2CCCC3(C2)OCCO3)cc1
InChIInChI=1S/C17H25NO2/c1-2-7-16(8-3-1)9-4-5-11-18-12-6-10-17(15-18)19-13-14-20-17/h1-3,7-8H,4-6,9-15H2
InChIKeyMQHLJEVWLAYXRU-UHFFFAOYSA-N
XLogP2.85
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane (CID 114333662) is 9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane is c1ccc(CCCCN2CCCC3(C2)OCCO3)cc1.
What is the InChIKey of 9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane?
The InChIKey is MQHLJEVWLAYXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-7-16(8-3-1)9-4-5-11-18-12-6-10-17(15-18)19-13-14-20-17/h1-3,7-8H,4-6,9-15H2.
What are the key properties of 9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane?
9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane has a molecular weight of 275.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-phenylbutyl)-1,4-dioxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 114333662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).