N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine

C17H25NO3 — CID 10880840

IUPACN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine
SMILESc1ccc(OCCNCC2COC3(CCCCC3)O2)cc1
InChIInChI=1S/C17H25NO3/c1-3-7-15(8-4-1)19-12-11-18-13-16-14-20-17(21-16)9-5-2-6-10-17/h1,3-4,7-8,16,18H,2,5-6,9-14H2
InChIKeyQOHCMEXFTPJIRF-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.73
Rot. Bonds6

About N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine

N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine (PubChem CID 10880840) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine
PubChem CID10880840
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine
SMILESc1ccc(OCCNCC2COC3(CCCCC3)O2)cc1
InChIInChI=1S/C17H25NO3/c1-3-7-15(8-4-1)19-12-11-18-13-16-14-20-17(21-16)9-5-2-6-10-17/h1,3-4,7-8,16,18H,2,5-6,9-14H2
InChIKeyQOHCMEXFTPJIRF-UHFFFAOYSA-N
XLogP2.73
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.73
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 N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine (CID 10880840) is N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine is c1ccc(OCCNCC2COC3(CCCCC3)O2)cc1.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine?
The InChIKey is QOHCMEXFTPJIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-7-15(8-4-1)19-12-11-18-13-16-14-20-17(21-16)9-5-2-6-10-17/h1,3-4,7-8,16,18H,2,5-6,9-14H2.
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine?
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine has a molecular weight of 291.39 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine is sourced from PubChem (CID 10880840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).