2-[[2-(1,4-dioxaspiro[4.5]decan-7-yl)ethylamino]methyl]phenol

C17H25NO3 — CID 10541601

IUPAC2-[[2-(1,4-dioxaspiro[4.5]decan-7-yl)ethylamino]methyl]phenol
SMILESOc1ccccc1CNCCC1CCCC2(C1)OCCO2
InChIInChI=1S/C17H25NO3/c19-16-6-2-1-5-15(16)13-18-9-7-14-4-3-8-17(12-14)20-10-11-21-17/h1-2,5-6,14,18-19H,3-4,7-13H2
InChIKeyGRTWNVRMUARKAD-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.81
Rot. Bonds5

About 2-[[2-(1,4-dioxaspiro[4.5]decan-7-yl)ethylamino]methyl]phenol

2-[[2-(1,4-dioxaspiro[4.5]decan-7-yl)ethylamino]methyl]phenol (PubChem CID 10541601) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[[2-(1,4-dioxaspiro[4.5]decan-7-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-(1,4-dioxaspiro[4.5]decan-7-yl)ethylamino]methyl]phenol
PubChem CID10541601
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[[2-(1,4-dioxaspiro[4.5]decan-7-yl)ethylamino]methyl]phenol
SMILESOc1ccccc1CNCCC1CCCC2(C1)OCCO2
InChIInChI=1S/C17H25NO3/c19-16-6-2-1-5-15(16)13-18-9-7-14-4-3-8-17(12-14)20-10-11-21-17/h1-2,5-6,14,18-19H,3-4,7-13H2
InChIKeyGRTWNVRMUARKAD-UHFFFAOYSA-N
XLogP2.81
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,4-dioxaspiro[4.5]decan-7-yl)ethylamino]methyl]phenol?
The IUPAC name of 2-[[2-(1,4-dioxaspiro[4.5]decan-7-yl)ethylamino]methyl]phenol (CID 10541601) is 2-[[2-(1,4-dioxaspiro[4.5]decan-7-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-[[2-(1,4-dioxaspiro[4.5]decan-7-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2-[[2-(1,4-dioxaspiro[4.5]decan-7-yl)ethylamino]methyl]phenol is Oc1ccccc1CNCCC1CCCC2(C1)OCCO2.
What is the InChIKey of 2-[[2-(1,4-dioxaspiro[4.5]decan-7-yl)ethylamino]methyl]phenol?
The InChIKey is GRTWNVRMUARKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c19-16-6-2-1-5-15(16)13-18-9-7-14-4-3-8-17(12-14)20-10-11-21-17/h1-2,5-6,14,18-19H,3-4,7-13H2.
What are the key properties of 2-[[2-(1,4-dioxaspiro[4.5]decan-7-yl)ethylamino]methyl]phenol?
2-[[2-(1,4-dioxaspiro[4.5]decan-7-yl)ethylamino]methyl]phenol has a molecular weight of 291.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,4-dioxaspiro[4.5]decan-7-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 10541601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).