N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine

C20H26NO3P — CID 146515346

IUPACN-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine
SMILESCCCCN(O)C(C(C)C)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C20H26NO3P/c1-4-5-14-21(22)20(15(2)3)25(23)19-13-9-7-11-17(19)16-10-6-8-12-18(16)24-25/h6-13,15,20,22H,4-5,14H2,1-3H3
InChIKeyJKKBFLYUBFOEIA-UHFFFAOYSA-N
MW359.41 g/mol
LogP5.12
Rot. Bonds6

About N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine

N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine (PubChem CID 146515346) has the molecular formula C20H26NO3P and a molecular weight of 359.41 g/mol. Its IUPAC name is N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine.

Molecular Properties

Compound NameN-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine
PubChem CID146515346
Molecular FormulaC20H26NO3P
Molecular Weight359.41 g/mol
Exact Mass359.17
IUPAC NameN-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine
SMILESCCCCN(O)C(C(C)C)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C20H26NO3P/c1-4-5-14-21(22)20(15(2)3)25(23)19-13-9-7-11-17(19)16-10-6-8-12-18(16)24-25/h6-13,15,20,22H,4-5,14H2,1-3H3
InChIKeyJKKBFLYUBFOEIA-UHFFFAOYSA-N
XLogP5.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine?
The IUPAC name of N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine (CID 146515346) is N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine.
What is the SMILES notation for N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine?
The canonical SMILES for N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine is CCCCN(O)C(C(C)C)P1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine?
The InChIKey is JKKBFLYUBFOEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO3P/c1-4-5-14-21(22)20(15(2)3)25(23)19-13-9-7-11-17(19)16-10-6-8-12-18(16)24-25/h6-13,15,20,22H,4-5,14H2,1-3H3.
What are the key properties of N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine?
N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine has a molecular weight of 359.41 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine is sourced from PubChem (CID 146515346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).