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

C14H20N2O — CID 117336862

IUPACN-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine
SMILESONCc1ccc(C2CN3CCC2CC3)cc1
InChIInChI=1S/C14H20N2O/c17-15-9-11-1-3-12(4-2-11)14-10-16-7-5-13(14)6-8-16/h1-4,13-15,17H,5-10H2
InChIKeyGEXFQXCPRQLXBL-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.97
Rot. Bonds3

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

N-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine (PubChem CID 117336862) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is N-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine.

Molecular Properties

Compound NameN-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine
PubChem CID117336862
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC NameN-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine
SMILESONCc1ccc(C2CN3CCC2CC3)cc1
InChIInChI=1S/C14H20N2O/c17-15-9-11-1-3-12(4-2-11)14-10-16-7-5-13(14)6-8-16/h1-4,13-15,17H,5-10H2
InChIKeyGEXFQXCPRQLXBL-UHFFFAOYSA-N
XLogP1.97
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine
CID 117368538
3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol
CID 117365842
O-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine
CID 117336860
3-phenyl-1-azabicyclo[2.2.2]octane
CID 604334
3-[4-(2-piperazin-1-ylethyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117482515
3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one
CID 117399875
3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid
CID 117438713
1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117431418
ethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate
CID 117467663
N-[[4-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364574
N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158935
3-pyrimidin-5-yl-1-azabicyclo[2.2.2]octane
CID 15750249

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine?
The IUPAC name of N-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine (CID 117336862) is N-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine.
What is the SMILES notation for N-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine?
The canonical SMILES for N-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine is ONCc1ccc(C2CN3CCC2CC3)cc1.
What is the InChIKey of N-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine?
The InChIKey is GEXFQXCPRQLXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c17-15-9-11-1-3-12(4-2-11)14-10-16-7-5-13(14)6-8-16/h1-4,13-15,17H,5-10H2.
What are the key properties of N-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine?
N-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine has a molecular weight of 232.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine is sourced from PubChem (CID 117336862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).