1-(1,4-dioxaspiro[4.4]nonan-3-yl)-N-[[2-(2-methoxyethoxy)phenyl]methyl]methanamine

C18H27NO4 — CID 75441875

IUPAC1-(1,4-dioxaspiro[4.4]nonan-3-yl)-N-[[2-(2-methoxyethoxy)phenyl]methyl]methanamine
SMILESCOCCOc1ccccc1CNCC1COC2(CCCC2)O1
InChIInChI=1S/C18H27NO4/c1-20-10-11-21-17-7-3-2-6-15(17)12-19-13-16-14-22-18(23-16)8-4-5-9-18/h2-3,6-7,16,19H,4-5,8-14H2,1H3
InChIKeyJJQFXKRNIFRQTI-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.49
Rot. Bonds8

About 1-(1,4-dioxaspiro[4.4]nonan-3-yl)-N-[[2-(2-methoxyethoxy)phenyl]methyl]methanamine

1-(1,4-dioxaspiro[4.4]nonan-3-yl)-N-[[2-(2-methoxyethoxy)phenyl]methyl]methanamine (PubChem CID 75441875) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.4]nonan-3-yl)-N-[[2-(2-methoxyethoxy)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.4]nonan-3-yl)-N-[[2-(2-methoxyethoxy)phenyl]methyl]methanamine
PubChem CID75441875
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name1-(1,4-dioxaspiro[4.4]nonan-3-yl)-N-[[2-(2-methoxyethoxy)phenyl]methyl]methanamine
SMILESCOCCOc1ccccc1CNCC1COC2(CCCC2)O1
InChIInChI=1S/C18H27NO4/c1-20-10-11-21-17-7-3-2-6-15(17)12-19-13-16-14-22-18(23-16)8-4-5-9-18/h2-3,6-7,16,19H,4-5,8-14H2,1H3
InChIKeyJJQFXKRNIFRQTI-UHFFFAOYSA-N
XLogP2.49
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(1,4-dioxaspiro[4.4]nonan-3-yl)-N-[[2-(2-methoxyethoxy)phenyl]methyl]methanamine?
The IUPAC name of 1-(1,4-dioxaspiro[4.4]nonan-3-yl)-N-[[2-(2-methoxyethoxy)phenyl]methyl]methanamine (CID 75441875) is 1-(1,4-dioxaspiro[4.4]nonan-3-yl)-N-[[2-(2-methoxyethoxy)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.4]nonan-3-yl)-N-[[2-(2-methoxyethoxy)phenyl]methyl]methanamine?
The canonical SMILES for 1-(1,4-dioxaspiro[4.4]nonan-3-yl)-N-[[2-(2-methoxyethoxy)phenyl]methyl]methanamine is COCCOc1ccccc1CNCC1COC2(CCCC2)O1.
What is the InChIKey of 1-(1,4-dioxaspiro[4.4]nonan-3-yl)-N-[[2-(2-methoxyethoxy)phenyl]methyl]methanamine?
The InChIKey is JJQFXKRNIFRQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-20-10-11-21-17-7-3-2-6-15(17)12-19-13-16-14-22-18(23-16)8-4-5-9-18/h2-3,6-7,16,19H,4-5,8-14H2,1H3.
What are the key properties of 1-(1,4-dioxaspiro[4.4]nonan-3-yl)-N-[[2-(2-methoxyethoxy)phenyl]methyl]methanamine?
1-(1,4-dioxaspiro[4.4]nonan-3-yl)-N-[[2-(2-methoxyethoxy)phenyl]methyl]methanamine has a molecular weight of 321.42 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.4]nonan-3-yl)-N-[[2-(2-methoxyethoxy)phenyl]methyl]methanamine is sourced from PubChem (CID 75441875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).