2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline

C23H26NO2P — CID 135063942

IUPAC2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline
SMILESCc1cc(OP(=O)(c2ccccc2)c2ccccc2)c(N)c(C(C)(C)C)c1
InChIInChI=1S/C23H26NO2P/c1-17-15-20(23(2,3)4)22(24)21(16-17)26-27(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-16H,24H2,1-4H3
InChIKeyLTKNJVHZQNUGRM-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.18
Rot. Bonds4

About 2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline

2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline (PubChem CID 135063942) has the molecular formula C23H26NO2P and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline.

Molecular Properties

Compound Name2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline
PubChem CID135063942
Molecular FormulaC23H26NO2P
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline
SMILESCc1cc(OP(=O)(c2ccccc2)c2ccccc2)c(N)c(C(C)(C)C)c1
InChIInChI=1S/C23H26NO2P/c1-17-15-20(23(2,3)4)22(24)21(16-17)26-27(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-16H,24H2,1-4H3
InChIKeyLTKNJVHZQNUGRM-UHFFFAOYSA-N
XLogP5.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-methoxy-4-methylaniline
CID 175292269
4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene
CID 19578935
1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene
CID 59197330
1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene
CID 20731092
2-tert-butyl-6-hydrazinyl-4-methylaniline
CID 142394786
2-diphenylphosphoryloxyterephthalic acid
CID 175552705
1-diphenylphosphoryloxy-2-propan-2-ylbenzene
CID 118862439
(2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate
CID 59400552
1,8-bis(diphenylphosphoryloxy)naphthalene
CID 631205
2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene
CID 169085413
2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene
CID 139894478
disodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate
CID 101137761

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline?
The IUPAC name of 2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline (CID 135063942) is 2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline.
What is the SMILES notation for 2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline?
The canonical SMILES for 2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline is Cc1cc(OP(=O)(c2ccccc2)c2ccccc2)c(N)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline?
The InChIKey is LTKNJVHZQNUGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26NO2P/c1-17-15-20(23(2,3)4)22(24)21(16-17)26-27(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-16H,24H2,1-4H3.
What are the key properties of 2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline?
2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline has a molecular weight of 379.44 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline is sourced from PubChem (CID 135063942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).