6-[(4-propan-2-ylphenyl)methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde

C17H23NO — CID 169002532

IUPAC6-[(4-propan-2-ylphenyl)methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde
SMILESCC(C)c1ccc(CC2CC3(C2)CN(C=O)C3)cc1
InChIInChI=1S/C17H23NO/c1-13(2)16-5-3-14(4-6-16)7-15-8-17(9-15)10-18(11-17)12-19/h3-6,12-13,15H,7-11H2,1-2H3
InChIKeyXCNVLWFAFQYAIV-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.22
Rot. Bonds4

About 6-[(4-propan-2-ylphenyl)methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde

6-[(4-propan-2-ylphenyl)methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde (PubChem CID 169002532) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 6-[(4-propan-2-ylphenyl)methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde.

Molecular Properties

Compound Name6-[(4-propan-2-ylphenyl)methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde
PubChem CID169002532
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name6-[(4-propan-2-ylphenyl)methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde
SMILESCC(C)c1ccc(CC2CC3(C2)CN(C=O)C3)cc1
InChIInChI=1S/C17H23NO/c1-13(2)16-5-3-14(4-6-16)7-15-8-17(9-15)10-18(11-17)12-19/h3-6,12-13,15H,7-11H2,1-2H3
InChIKeyXCNVLWFAFQYAIV-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-propan-2-ylphenyl)methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde?
The IUPAC name of 6-[(4-propan-2-ylphenyl)methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde (CID 169002532) is 6-[(4-propan-2-ylphenyl)methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde.
What is the SMILES notation for 6-[(4-propan-2-ylphenyl)methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde?
The canonical SMILES for 6-[(4-propan-2-ylphenyl)methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde is CC(C)c1ccc(CC2CC3(C2)CN(C=O)C3)cc1.
What is the InChIKey of 6-[(4-propan-2-ylphenyl)methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde?
The InChIKey is XCNVLWFAFQYAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-13(2)16-5-3-14(4-6-16)7-15-8-17(9-15)10-18(11-17)12-19/h3-6,12-13,15H,7-11H2,1-2H3.
What are the key properties of 6-[(4-propan-2-ylphenyl)methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde?
6-[(4-propan-2-ylphenyl)methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde has a molecular weight of 257.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-propan-2-ylphenyl)methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde is sourced from PubChem (CID 169002532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).