4-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-2-methylbenzaldehyde

C17H23NO3 — CID 171070337

IUPAC4-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-2-methylbenzaldehyde
SMILESCOC(OC)C1CC2(C1)CN(c1ccc(C=O)c(C)c1)C2
InChIInChI=1S/C17H23NO3/c1-12-6-15(5-4-13(12)9-19)18-10-17(11-18)7-14(8-17)16(20-2)21-3/h4-6,9,14,16H,7-8,10-11H2,1-3H3
InChIKeyZJNZUSCIWPYDEM-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.64
Rot. Bonds5

About 4-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-2-methylbenzaldehyde

4-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-2-methylbenzaldehyde (PubChem CID 171070337) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-2-methylbenzaldehyde
PubChem CID171070337
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-2-methylbenzaldehyde
SMILESCOC(OC)C1CC2(C1)CN(c1ccc(C=O)c(C)c1)C2
InChIInChI=1S/C17H23NO3/c1-12-6-15(5-4-13(12)9-19)18-10-17(11-18)7-14(8-17)16(20-2)21-3/h4-6,9,14,16H,7-8,10-11H2,1-3H3
InChIKeyZJNZUSCIWPYDEM-UHFFFAOYSA-N
XLogP2.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-2-methylbenzaldehyde?
The IUPAC name of 4-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-2-methylbenzaldehyde (CID 171070337) is 4-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-2-methylbenzaldehyde?
The canonical SMILES for 4-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-2-methylbenzaldehyde is COC(OC)C1CC2(C1)CN(c1ccc(C=O)c(C)c1)C2.
What is the InChIKey of 4-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-2-methylbenzaldehyde?
The InChIKey is ZJNZUSCIWPYDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-6-15(5-4-13(12)9-19)18-10-17(11-18)7-14(8-17)16(20-2)21-3/h4-6,9,14,16H,7-8,10-11H2,1-3H3.
What are the key properties of 4-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-2-methylbenzaldehyde?
4-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-2-methylbenzaldehyde has a molecular weight of 289.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-2-methylbenzaldehyde is sourced from PubChem (CID 171070337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).