4-[[anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline

C25H31N2O2P — CID 3716225

IUPAC4-[[anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
SMILESCC(C)COP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C25H31N2O2P/c1-20(2)19-29-30(28,24-17-15-23(16-18-24)27(3)4)25(21-11-7-5-8-12-21)26-22-13-9-6-10-14-22/h5-18,20,25-26H,19H2,1-4H3
InChIKeyOGCXNCGINLAPHU-UHFFFAOYSA-N
MW422.51 g/mol
LogP6.14
Rot. Bonds9

About 4-[[anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline

4-[[anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline (PubChem CID 3716225) has the molecular formula C25H31N2O2P and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[[anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
PubChem CID3716225
Molecular FormulaC25H31N2O2P
Molecular Weight422.51 g/mol
Exact Mass422.21
IUPAC Name4-[[anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
SMILESCC(C)COP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C25H31N2O2P/c1-20(2)19-29-30(28,24-17-15-23(16-18-24)27(3)4)25(21-11-7-5-8-12-21)26-22-13-9-6-10-14-22/h5-18,20,25-26H,19H2,1-4H3
InChIKeyOGCXNCGINLAPHU-UHFFFAOYSA-N
XLogP6.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline?
The IUPAC name of 4-[[anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline (CID 3716225) is 4-[[anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline is CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline?
The InChIKey is OGCXNCGINLAPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N2O2P/c1-20(2)19-29-30(28,24-17-15-23(16-18-24)27(3)4)25(21-11-7-5-8-12-21)26-22-13-9-6-10-14-22/h5-18,20,25-26H,19H2,1-4H3.
What are the key properties of 4-[[anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline?
4-[[anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline has a molecular weight of 422.51 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline is sourced from PubChem (CID 3716225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).