3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine

C15H22N2O3 — CID 142194002

IUPAC3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCNC1CN2CCC1CC2.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C8H16N2.C7H6O3/c1-9-8-6-10-4-2-7(8)3-5-10;8-4-5-1-2-6(9)7(10)3-5/h7-9H,2-6H2,1H3;1-4,9-10H
InChIKeyHGSKKCHQKFNKEY-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.21
Rot. Bonds2

About 3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine

3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 142194002) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID142194002
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCNC1CN2CCC1CC2.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C8H16N2.C7H6O3/c1-9-8-6-10-4-2-7(8)3-5-10;8-4-5-1-2-6(9)7(10)3-5/h7-9H,2-6H2,1H3;1-4,9-10H
InChIKeyHGSKKCHQKFNKEY-UHFFFAOYSA-N
XLogP1.21
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 142194002) is 3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine is CNC1CN2CCC1CC2.O=Cc1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is HGSKKCHQKFNKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2.C7H6O3/c1-9-8-6-10-4-2-7(8)3-5-10;8-4-5-1-2-6(9)7(10)3-5/h7-9H,2-6H2,1H3;1-4,9-10H.
What are the key properties of 3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 278.35 g/mol, XLogP of 1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 142194002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).