3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde

C14H17NO2 — CID 66391536

IUPAC3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde
SMILESCc1cc(C=O)ccc1N1CC2CCC(C1)O2
InChIInChI=1S/C14H17NO2/c1-10-6-11(9-16)2-5-14(10)15-7-12-3-4-13(8-15)17-12/h2,5-6,9,12-13H,3-4,7-8H2,1H3
InChIKeyLHQWGILPKLDTJT-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.18
Rot. Bonds2

About 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde

3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde (PubChem CID 66391536) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde.

Molecular Properties

Compound Name3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde
PubChem CID66391536
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde
SMILESCc1cc(C=O)ccc1N1CC2CCC(C1)O2
InChIInChI=1S/C14H17NO2/c1-10-6-11(9-16)2-5-14(10)15-7-12-3-4-13(8-15)17-12/h2,5-6,9,12-13H,3-4,7-8H2,1H3
InChIKeyLHQWGILPKLDTJT-UHFFFAOYSA-N
XLogP2.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde?
The IUPAC name of 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde (CID 66391536) is 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde.
What is the SMILES notation for 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde?
The canonical SMILES for 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde is Cc1cc(C=O)ccc1N1CC2CCC(C1)O2.
What is the InChIKey of 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde?
The InChIKey is LHQWGILPKLDTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-6-11(9-16)2-5-14(10)15-7-12-3-4-13(8-15)17-12/h2,5-6,9,12-13H,3-4,7-8H2,1H3.
What are the key properties of 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde?
3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde has a molecular weight of 231.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde is sourced from PubChem (CID 66391536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).