4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde

C15H19NO3 — CID 25222112

IUPAC4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OC1C2CCC1CNC2
InChIInChI=1S/C15H19NO3/c1-18-14-6-10(9-17)2-5-13(14)19-15-11-3-4-12(15)8-16-7-11/h2,5-6,9,11-12,15-16H,3-4,7-8H2,1H3
InChIKeyCSCNCCGHVLHZOJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.88
Rot. Bonds4

About 4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde

4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde (PubChem CID 25222112) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde
PubChem CID25222112
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OC1C2CCC1CNC2
InChIInChI=1S/C15H19NO3/c1-18-14-6-10(9-17)2-5-13(14)19-15-11-3-4-12(15)8-16-7-11/h2,5-6,9,11-12,15-16H,3-4,7-8H2,1H3
InChIKeyCSCNCCGHVLHZOJ-UHFFFAOYSA-N
XLogP1.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopent-2-en-1-yloxy-3-methoxybenzaldehyde
CID 105472168
3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 14010156
3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 129362758
4-methoxy-3-piperidin-4-ylbenzaldehyde
CID 166844972
3-(2-hydroxycyclohexyl)oxy-4-methoxybenzaldehyde
CID 60883976
4-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)oxy-3-methoxybenzaldehyde
CID 170440966
4-(4-formyl-2-methoxyphenoxy)phosphanyloxy-3-methoxybenzaldehyde
CID 58610952
(4-formyl-2-methoxyphenyl) methanesulfonate
CID 3650004
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
3-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde
CID 79906115
4-(cyclopropylmethoxymethoxy)-3-methoxybenzaldehyde
CID 106929603
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde?
The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde (CID 25222112) is 4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde.
What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde?
The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OC1C2CCC1CNC2.
What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde?
The InChIKey is CSCNCCGHVLHZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-18-14-6-10(9-17)2-5-13(14)19-15-11-3-4-12(15)8-16-7-11/h2,5-6,9,11-12,15-16H,3-4,7-8H2,1H3.
What are the key properties of 4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde?
4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde has a molecular weight of 261.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde is sourced from PubChem (CID 25222112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).