2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde

C20H29NO — CID 139379237

IUPAC2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde
SMILESCc1ccc(C)c(N2CCC3(CCC(CC=O)CC3)CC2)c1
InChIInChI=1S/C20H29NO/c1-16-3-4-17(2)19(15-16)21-12-10-20(11-13-21)8-5-18(6-9-20)7-14-22/h3-4,14-15,18H,5-13H2,1-2H3
InChIKeyMFOMEEGACLWEOH-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.67
Rot. Bonds3

About 2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde

2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde (PubChem CID 139379237) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde
PubChem CID139379237
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde
SMILESCc1ccc(C)c(N2CCC3(CCC(CC=O)CC3)CC2)c1
InChIInChI=1S/C20H29NO/c1-16-3-4-17(2)19(15-16)21-12-10-20(11-13-21)8-5-18(6-9-20)7-14-22/h3-4,14-15,18H,5-13H2,1-2H3
InChIKeyMFOMEEGACLWEOH-UHFFFAOYSA-N
XLogP4.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde?
The IUPAC name of 2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde (CID 139379237) is 2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde?
The canonical SMILES for 2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde is Cc1ccc(C)c(N2CCC3(CCC(CC=O)CC3)CC2)c1.
What is the InChIKey of 2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde?
The InChIKey is MFOMEEGACLWEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-16-3-4-17(2)19(15-16)21-12-10-20(11-13-21)8-5-18(6-9-20)7-14-22/h3-4,14-15,18H,5-13H2,1-2H3.
What are the key properties of 2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde?
2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde has a molecular weight of 299.46 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde is sourced from PubChem (CID 139379237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).