N-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]butan-2-amine

C11H15Cl3NO3P — CID 23275292

IUPACN-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]butan-2-amine
SMILESCCC(C)NP(=O)(OC)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H15Cl3NO3P/c1-4-7(2)15-19(16,17-3)18-11-6-9(13)8(12)5-10(11)14/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyMKIPWJRZOLZWBK-UHFFFAOYSA-N
MW346.58 g/mol
LogP5.17
Rot. Bonds6

About N-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]butan-2-amine

N-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]butan-2-amine (PubChem CID 23275292) has the molecular formula C11H15Cl3NO3P and a molecular weight of 346.58 g/mol. Its IUPAC name is N-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]butan-2-amine.

Molecular Properties

Compound NameN-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]butan-2-amine
PubChem CID23275292
Molecular FormulaC11H15Cl3NO3P
Molecular Weight346.58 g/mol
Exact Mass344.99
IUPAC NameN-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]butan-2-amine
SMILESCCC(C)NP(=O)(OC)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H15Cl3NO3P/c1-4-7(2)15-19(16,17-3)18-11-6-9(13)8(12)5-10(11)14/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyMKIPWJRZOLZWBK-UHFFFAOYSA-N
XLogP5.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.58
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]butan-2-amine?
The IUPAC name of N-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]butan-2-amine (CID 23275292) is N-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]butan-2-amine.
What is the SMILES notation for N-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]butan-2-amine?
The canonical SMILES for N-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]butan-2-amine is CCC(C)NP(=O)(OC)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]butan-2-amine?
The InChIKey is MKIPWJRZOLZWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl3NO3P/c1-4-7(2)15-19(16,17-3)18-11-6-9(13)8(12)5-10(11)14/h5-7H,4H2,1-3H3,(H,15,16).
What are the key properties of N-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]butan-2-amine?
N-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]butan-2-amine has a molecular weight of 346.58 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]butan-2-amine is sourced from PubChem (CID 23275292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).