N-butyl-N-diethoxyphosphoryl-2-phenylaniline

C20H28NO3P — CID 135030112

IUPACN-butyl-N-diethoxyphosphoryl-2-phenylaniline
SMILESCCCCN(c1ccccc1-c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C20H28NO3P/c1-4-7-17-21(25(22,23-5-2)24-6-3)20-16-12-11-15-19(20)18-13-9-8-10-14-18/h8-16H,4-7,17H2,1-3H3
InChIKeyPCVOEIQNYXEADT-UHFFFAOYSA-N
MW361.42 g/mol
LogP6.14
Rot. Bonds10

About N-butyl-N-diethoxyphosphoryl-2-phenylaniline

N-butyl-N-diethoxyphosphoryl-2-phenylaniline (PubChem CID 135030112) has the molecular formula C20H28NO3P and a molecular weight of 361.42 g/mol. Its IUPAC name is N-butyl-N-diethoxyphosphoryl-2-phenylaniline.

Molecular Properties

Compound NameN-butyl-N-diethoxyphosphoryl-2-phenylaniline
PubChem CID135030112
Molecular FormulaC20H28NO3P
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC NameN-butyl-N-diethoxyphosphoryl-2-phenylaniline
SMILESCCCCN(c1ccccc1-c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C20H28NO3P/c1-4-7-17-21(25(22,23-5-2)24-6-3)20-16-12-11-15-19(20)18-13-9-8-10-14-18/h8-16H,4-7,17H2,1-3H3
InChIKeyPCVOEIQNYXEADT-UHFFFAOYSA-N
XLogP6.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.42
LogP ≤ 56.14
H-Bond Donors ≤ 50
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 N-butyl-N-diethoxyphosphoryl-2-phenylaniline?
The IUPAC name of N-butyl-N-diethoxyphosphoryl-2-phenylaniline (CID 135030112) is N-butyl-N-diethoxyphosphoryl-2-phenylaniline.
What is the SMILES notation for N-butyl-N-diethoxyphosphoryl-2-phenylaniline?
The canonical SMILES for N-butyl-N-diethoxyphosphoryl-2-phenylaniline is CCCCN(c1ccccc1-c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of N-butyl-N-diethoxyphosphoryl-2-phenylaniline?
The InChIKey is PCVOEIQNYXEADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO3P/c1-4-7-17-21(25(22,23-5-2)24-6-3)20-16-12-11-15-19(20)18-13-9-8-10-14-18/h8-16H,4-7,17H2,1-3H3.
What are the key properties of N-butyl-N-diethoxyphosphoryl-2-phenylaniline?
N-butyl-N-diethoxyphosphoryl-2-phenylaniline has a molecular weight of 361.42 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-diethoxyphosphoryl-2-phenylaniline is sourced from PubChem (CID 135030112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).