4-methoxy-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline

C17H22NO3P — CID 629225

IUPAC4-methoxy-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline
SMILESCOc1ccc(NP(C)(=O)Oc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C17H22NO3P/c1-13(2)14-5-9-17(10-6-14)21-22(4,19)18-15-7-11-16(20-3)12-8-15/h5-13H,1-4H3,(H,18,19)
InChIKeyBDDUKVAFLQOSCQ-UHFFFAOYSA-N
MW319.34 g/mol
LogP5.13
Rot. Bonds6

About 4-methoxy-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline

4-methoxy-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline (PubChem CID 629225) has the molecular formula C17H22NO3P and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-methoxy-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline
PubChem CID629225
Molecular FormulaC17H22NO3P
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name4-methoxy-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline
SMILESCOc1ccc(NP(C)(=O)Oc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C17H22NO3P/c1-13(2)14-5-9-17(10-6-14)21-22(4,19)18-15-7-11-16(20-3)12-8-15/h5-13H,1-4H3,(H,18,19)
InChIKeyBDDUKVAFLQOSCQ-UHFFFAOYSA-N
XLogP5.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.34
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline?
The IUPAC name of 4-methoxy-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline (CID 629225) is 4-methoxy-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline.
What is the SMILES notation for 4-methoxy-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline?
The canonical SMILES for 4-methoxy-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline is COc1ccc(NP(C)(=O)Oc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline?
The InChIKey is BDDUKVAFLQOSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO3P/c1-13(2)14-5-9-17(10-6-14)21-22(4,19)18-15-7-11-16(20-3)12-8-15/h5-13H,1-4H3,(H,18,19).
What are the key properties of 4-methoxy-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline?
4-methoxy-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline has a molecular weight of 319.34 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline is sourced from PubChem (CID 629225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).