1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine

C15H22N2O — CID 117368538

IUPAC1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine
SMILESCONCc1ccc(C2CN3CCC2CC3)cc1
InChIInChI=1S/C15H22N2O/c1-18-16-10-12-2-4-13(5-3-12)15-11-17-8-6-14(15)7-9-17/h2-5,14-16H,6-11H2,1H3
InChIKeyDMERSSUXWNSBKY-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.15
Rot. Bonds4

About 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine

1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine (PubChem CID 117368538) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine.

Molecular Properties

Compound Name1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine
PubChem CID117368538
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine
SMILESCONCc1ccc(C2CN3CCC2CC3)cc1
InChIInChI=1S/C15H22N2O/c1-18-16-10-12-2-4-13(5-3-12)15-11-17-8-6-14(15)7-9-17/h2-5,14-16H,6-11H2,1H3
InChIKeyDMERSSUXWNSBKY-UHFFFAOYSA-N
XLogP2.15
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine?
The IUPAC name of 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine (CID 117368538) is 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine.
What is the SMILES notation for 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine?
The canonical SMILES for 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine is CONCc1ccc(C2CN3CCC2CC3)cc1.
What is the InChIKey of 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine?
The InChIKey is DMERSSUXWNSBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-18-16-10-12-2-4-13(5-3-12)15-11-17-8-6-14(15)7-9-17/h2-5,14-16H,6-11H2,1H3.
What are the key properties of 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine?
1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine has a molecular weight of 246.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine is sourced from PubChem (CID 117368538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).