5-(1-adamantyliminomethyl)-2-chloro-N-hydroxybenzeneamine oxide

C17H21ClN2O2 — CID 21142928

IUPAC5-(1-adamantyliminomethyl)-2-chloro-N-hydroxybenzeneamine oxide
SMILES[O-][NH+](O)c1cc(/C=N/C23CC4CC(CC(C4)C2)C3)ccc1Cl
InChIInChI=1S/C17H21ClN2O2/c18-15-2-1-11(6-16(15)20(21)22)10-19-17-7-12-3-13(8-17)5-14(4-12)9-17/h1-2,6,10,12-14,20-21H,3-5,7-9H2/b19-10+
InChIKeyXUTDDAUFQILQPM-VXLYETTFSA-N
MW320.82 g/mol
LogP3.13
Rot. Bonds3

About 5-(1-adamantyliminomethyl)-2-chloro-N-hydroxybenzeneamine oxide

5-(1-adamantyliminomethyl)-2-chloro-N-hydroxybenzeneamine oxide (PubChem CID 21142928) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 5-(1-adamantyliminomethyl)-2-chloro-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name5-(1-adamantyliminomethyl)-2-chloro-N-hydroxybenzeneamine oxide
PubChem CID21142928
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name5-(1-adamantyliminomethyl)-2-chloro-N-hydroxybenzeneamine oxide
SMILES[O-][NH+](O)c1cc(/C=N/C23CC4CC(CC(C4)C2)C3)ccc1Cl
InChIInChI=1S/C17H21ClN2O2/c18-15-2-1-11(6-16(15)20(21)22)10-19-17-7-12-3-13(8-17)5-14(4-12)9-17/h1-2,6,10,12-14,20-21H,3-5,7-9H2/b19-10+
InChIKeyXUTDDAUFQILQPM-VXLYETTFSA-N
XLogP3.13
TPSA60.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyliminomethyl)-2-chloro-N-hydroxybenzeneamine oxide?
The IUPAC name of 5-(1-adamantyliminomethyl)-2-chloro-N-hydroxybenzeneamine oxide (CID 21142928) is 5-(1-adamantyliminomethyl)-2-chloro-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 5-(1-adamantyliminomethyl)-2-chloro-N-hydroxybenzeneamine oxide?
The canonical SMILES for 5-(1-adamantyliminomethyl)-2-chloro-N-hydroxybenzeneamine oxide is [O-][NH+](O)c1cc(/C=N/C23CC4CC(CC(C4)C2)C3)ccc1Cl.
What is the InChIKey of 5-(1-adamantyliminomethyl)-2-chloro-N-hydroxybenzeneamine oxide?
The InChIKey is XUTDDAUFQILQPM-VXLYETTFSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c18-15-2-1-11(6-16(15)20(21)22)10-19-17-7-12-3-13(8-17)5-14(4-12)9-17/h1-2,6,10,12-14,20-21H,3-5,7-9H2/b19-10+.
What are the key properties of 5-(1-adamantyliminomethyl)-2-chloro-N-hydroxybenzeneamine oxide?
5-(1-adamantyliminomethyl)-2-chloro-N-hydroxybenzeneamine oxide has a molecular weight of 320.82 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyliminomethyl)-2-chloro-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 21142928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).