4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline

C27H35N2O2P — CID 3328597

IUPAC4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline
SMILESCC(C)OP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C27H35N2O2P/c1-20(2)22-12-14-23(15-13-22)27(28-24-10-8-7-9-11-24)32(30,31-21(3)4)26-18-16-25(17-19-26)29(5)6/h7-21,27-28H,1-6H3
InChIKeyCCZKKSZWRZUCRV-UHFFFAOYSA-N
MW450.56 g/mol
LogP7.02
Rot. Bonds9

About 4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline

4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline (PubChem CID 3328597) has the molecular formula C27H35N2O2P and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline
PubChem CID3328597
Molecular FormulaC27H35N2O2P
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline
SMILESCC(C)OP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C27H35N2O2P/c1-20(2)22-12-14-23(15-13-22)27(28-24-10-8-7-9-11-24)32(30,31-21(3)4)26-18-16-25(17-19-26)29(5)6/h7-21,27-28H,1-6H3
InChIKeyCCZKKSZWRZUCRV-UHFFFAOYSA-N
XLogP7.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 57.02
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-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline?
The IUPAC name of 4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline (CID 3328597) is 4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline is CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(C(C)C)cc1.
What is the InChIKey of 4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline?
The InChIKey is CCZKKSZWRZUCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N2O2P/c1-20(2)22-12-14-23(15-13-22)27(28-24-10-8-7-9-11-24)32(30,31-21(3)4)26-18-16-25(17-19-26)29(5)6/h7-21,27-28H,1-6H3.
What are the key properties of 4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline?
4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline has a molecular weight of 450.56 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline is sourced from PubChem (CID 3328597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).