3-[3-(6-oxaspiro[2.5]octan-2-ylmethylamino)phenyl]propyl acetate

C19H27NO3 — CID 146142462

IUPAC3-[3-(6-oxaspiro[2.5]octan-2-ylmethylamino)phenyl]propyl acetate
SMILESCC(=O)OCCCc1cccc(NCC2CC23CCOCC3)c1
InChIInChI=1S/C19H27NO3/c1-15(21)23-9-3-5-16-4-2-6-18(12-16)20-14-17-13-19(17)7-10-22-11-8-19/h2,4,6,12,17,20H,3,5,7-11,13-14H2,1H3
InChIKeyVIEKNUPUQXVWSN-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.41
Rot. Bonds7

About 3-[3-(6-oxaspiro[2.5]octan-2-ylmethylamino)phenyl]propyl acetate

3-[3-(6-oxaspiro[2.5]octan-2-ylmethylamino)phenyl]propyl acetate (PubChem CID 146142462) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[3-(6-oxaspiro[2.5]octan-2-ylmethylamino)phenyl]propyl acetate.

Molecular Properties

Compound Name3-[3-(6-oxaspiro[2.5]octan-2-ylmethylamino)phenyl]propyl acetate
PubChem CID146142462
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name3-[3-(6-oxaspiro[2.5]octan-2-ylmethylamino)phenyl]propyl acetate
SMILESCC(=O)OCCCc1cccc(NCC2CC23CCOCC3)c1
InChIInChI=1S/C19H27NO3/c1-15(21)23-9-3-5-16-4-2-6-18(12-16)20-14-17-13-19(17)7-10-22-11-8-19/h2,4,6,12,17,20H,3,5,7-11,13-14H2,1H3
InChIKeyVIEKNUPUQXVWSN-UHFFFAOYSA-N
XLogP3.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[3-(6-oxaspiro[2.5]octan-2-ylmethylamino)phenyl]propyl acetate?
The IUPAC name of 3-[3-(6-oxaspiro[2.5]octan-2-ylmethylamino)phenyl]propyl acetate (CID 146142462) is 3-[3-(6-oxaspiro[2.5]octan-2-ylmethylamino)phenyl]propyl acetate.
What is the SMILES notation for 3-[3-(6-oxaspiro[2.5]octan-2-ylmethylamino)phenyl]propyl acetate?
The canonical SMILES for 3-[3-(6-oxaspiro[2.5]octan-2-ylmethylamino)phenyl]propyl acetate is CC(=O)OCCCc1cccc(NCC2CC23CCOCC3)c1.
What is the InChIKey of 3-[3-(6-oxaspiro[2.5]octan-2-ylmethylamino)phenyl]propyl acetate?
The InChIKey is VIEKNUPUQXVWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-15(21)23-9-3-5-16-4-2-6-18(12-16)20-14-17-13-19(17)7-10-22-11-8-19/h2,4,6,12,17,20H,3,5,7-11,13-14H2,1H3.
What are the key properties of 3-[3-(6-oxaspiro[2.5]octan-2-ylmethylamino)phenyl]propyl acetate?
3-[3-(6-oxaspiro[2.5]octan-2-ylmethylamino)phenyl]propyl acetate has a molecular weight of 317.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-oxaspiro[2.5]octan-2-ylmethylamino)phenyl]propyl acetate is sourced from PubChem (CID 146142462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).