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

C14H17NO2 — CID 66392125

IUPAC2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde
SMILESCc1cc(N2CC3CCC(C2)O3)ccc1C=O
InChIInChI=1S/C14H17NO2/c1-10-6-12(3-2-11(10)9-16)15-7-13-4-5-14(8-15)17-13/h2-3,6,9,13-14H,4-5,7-8H2,1H3
InChIKeyDFDFTNXYQYLTNV-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.18
Rot. Bonds2

About 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde

2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde (PubChem CID 66392125) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde.

Molecular Properties

Compound Name2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde
PubChem CID66392125
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde
SMILESCc1cc(N2CC3CCC(C2)O3)ccc1C=O
InChIInChI=1S/C14H17NO2/c1-10-6-12(3-2-11(10)9-16)15-7-13-4-5-14(8-15)17-13/h2-3,6,9,13-14H,4-5,7-8H2,1H3
InChIKeyDFDFTNXYQYLTNV-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 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde?
The IUPAC name of 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde (CID 66392125) is 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde.
What is the SMILES notation for 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde?
The canonical SMILES for 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde is Cc1cc(N2CC3CCC(C2)O3)ccc1C=O.
What is the InChIKey of 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde?
The InChIKey is DFDFTNXYQYLTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-6-12(3-2-11(10)9-16)15-7-13-4-5-14(8-15)17-13/h2-3,6,9,13-14H,4-5,7-8H2,1H3.
What are the key properties of 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde?
2-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 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde is sourced from PubChem (CID 66392125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).