O-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine

C12H19N3O — CID 117316817

IUPACO-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine
SMILESCN1CCN(c2cccc(CON)c2)CC1
InChIInChI=1S/C12H19N3O/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-16-13/h2-4,9H,5-8,10,13H2,1H3
InChIKeyBOAUXHJPCALCEF-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.83
Rot. Bonds3

About O-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine

O-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine (PubChem CID 117316817) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is O-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine.

Molecular Properties

Compound NameO-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine
PubChem CID117316817
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC NameO-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine
SMILESCN1CCN(c2cccc(CON)c2)CC1
InChIInChI=1S/C12H19N3O/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-16-13/h2-4,9H,5-8,10,13H2,1H3
InChIKeyBOAUXHJPCALCEF-UHFFFAOYSA-N
XLogP0.83
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 O-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine?
The IUPAC name of O-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine (CID 117316817) is O-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine.
What is the SMILES notation for O-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine?
The canonical SMILES for O-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine is CN1CCN(c2cccc(CON)c2)CC1.
What is the InChIKey of O-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine?
The InChIKey is BOAUXHJPCALCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-16-13/h2-4,9H,5-8,10,13H2,1H3.
What are the key properties of O-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine?
O-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine has a molecular weight of 221.30 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine is sourced from PubChem (CID 117316817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).