N-(3-phenylmethoxyoctyl)-1,4-dioxaspiro[4.4]non-8-en-7-amine

C22H33NO3 — CID 15565551

IUPACN-(3-phenylmethoxyoctyl)-1,4-dioxaspiro[4.4]non-8-en-7-amine
SMILESCCCCCC(CCNC1C=CC2(C1)OCCO2)OCc1ccccc1
InChIInChI=1S/C22H33NO3/c1-2-3-5-10-21(24-18-19-8-6-4-7-9-19)12-14-23-20-11-13-22(17-20)25-15-16-26-22/h4,6-9,11,13,20-21,23H,2-3,5,10,12,14-18H2,1H3
InChIKeyFNQJBPDQUUBZQR-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.20
Rot. Bonds11

About N-(3-phenylmethoxyoctyl)-1,4-dioxaspiro[4.4]non-8-en-7-amine

N-(3-phenylmethoxyoctyl)-1,4-dioxaspiro[4.4]non-8-en-7-amine (PubChem CID 15565551) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is N-(3-phenylmethoxyoctyl)-1,4-dioxaspiro[4.4]non-8-en-7-amine.

Molecular Properties

Compound NameN-(3-phenylmethoxyoctyl)-1,4-dioxaspiro[4.4]non-8-en-7-amine
PubChem CID15565551
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC NameN-(3-phenylmethoxyoctyl)-1,4-dioxaspiro[4.4]non-8-en-7-amine
SMILESCCCCCC(CCNC1C=CC2(C1)OCCO2)OCc1ccccc1
InChIInChI=1S/C22H33NO3/c1-2-3-5-10-21(24-18-19-8-6-4-7-9-19)12-14-23-20-11-13-22(17-20)25-15-16-26-22/h4,6-9,11,13,20-21,23H,2-3,5,10,12,14-18H2,1H3
InChIKeyFNQJBPDQUUBZQR-UHFFFAOYSA-N
XLogP4.20
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-phenylmethoxyoctyl)-1,4-dioxaspiro[4.4]non-8-en-7-amine?
The IUPAC name of N-(3-phenylmethoxyoctyl)-1,4-dioxaspiro[4.4]non-8-en-7-amine (CID 15565551) is N-(3-phenylmethoxyoctyl)-1,4-dioxaspiro[4.4]non-8-en-7-amine.
What is the SMILES notation for N-(3-phenylmethoxyoctyl)-1,4-dioxaspiro[4.4]non-8-en-7-amine?
The canonical SMILES for N-(3-phenylmethoxyoctyl)-1,4-dioxaspiro[4.4]non-8-en-7-amine is CCCCCC(CCNC1C=CC2(C1)OCCO2)OCc1ccccc1.
What is the InChIKey of N-(3-phenylmethoxyoctyl)-1,4-dioxaspiro[4.4]non-8-en-7-amine?
The InChIKey is FNQJBPDQUUBZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-2-3-5-10-21(24-18-19-8-6-4-7-9-19)12-14-23-20-11-13-22(17-20)25-15-16-26-22/h4,6-9,11,13,20-21,23H,2-3,5,10,12,14-18H2,1H3.
What are the key properties of N-(3-phenylmethoxyoctyl)-1,4-dioxaspiro[4.4]non-8-en-7-amine?
N-(3-phenylmethoxyoctyl)-1,4-dioxaspiro[4.4]non-8-en-7-amine has a molecular weight of 359.51 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylmethoxyoctyl)-1,4-dioxaspiro[4.4]non-8-en-7-amine is sourced from PubChem (CID 15565551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).