4-[anilino-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methyl]-N,N-dimethylaniline

C26H34N3O2P — CID 3835082

IUPAC4-[anilino-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methyl]-N,N-dimethylaniline
SMILESCCCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C26H34N3O2P/c1-6-20-31-32(30,25-18-16-24(17-19-25)29(4)5)26(27-22-10-8-7-9-11-22)21-12-14-23(15-13-21)28(2)3/h7-19,26-27H,6,20H2,1-5H3
InChIKeyTUXNHFUXZNQYFF-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.96
Rot. Bonds10

About 4-[anilino-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methyl]-N,N-dimethylaniline

4-[anilino-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methyl]-N,N-dimethylaniline (PubChem CID 3835082) has the molecular formula C26H34N3O2P and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[anilino-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[anilino-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methyl]-N,N-dimethylaniline
PubChem CID3835082
Molecular FormulaC26H34N3O2P
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name4-[anilino-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methyl]-N,N-dimethylaniline
SMILESCCCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C26H34N3O2P/c1-6-20-31-32(30,25-18-16-24(17-19-25)29(4)5)26(27-22-10-8-7-9-11-22)21-12-14-23(15-13-21)28(2)3/h7-19,26-27H,6,20H2,1-5H3
InChIKeyTUXNHFUXZNQYFF-UHFFFAOYSA-N
XLogP5.96
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(dimethylamino)phenyl]-propoxyphosphoryl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[anilino-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methyl]-N,N-dimethylaniline (CID 3835082) is 4-[anilino-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[anilino-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[anilino-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methyl]-N,N-dimethylaniline is CCCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[anilino-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methyl]-N,N-dimethylaniline?
The InChIKey is TUXNHFUXZNQYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N3O2P/c1-6-20-31-32(30,25-18-16-24(17-19-25)29(4)5)26(27-22-10-8-7-9-11-22)21-12-14-23(15-13-21)28(2)3/h7-19,26-27H,6,20H2,1-5H3.
What are the key properties of 4-[anilino-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methyl]-N,N-dimethylaniline?
4-[anilino-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methyl]-N,N-dimethylaniline has a molecular weight of 451.55 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[anilino-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 3835082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).