N-[(2,4-dichlorophenyl)-dicyclohexyloxyphosphorylmethyl]aniline

C25H32Cl2NO3P — CID 3731188

IUPACN-[(2,4-dichlorophenyl)-dicyclohexyloxyphosphorylmethyl]aniline
SMILESO=P(OC1CCCCC1)(OC1CCCCC1)C(Nc1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H32Cl2NO3P/c26-19-16-17-23(24(27)18-19)25(28-20-10-4-1-5-11-20)32(29,30-21-12-6-2-7-13-21)31-22-14-8-3-9-15-22/h1,4-5,10-11,16-18,21-22,25,28H,2-3,6-9,12-15H2
InChIKeyXAXNLAUKGGNUCW-UHFFFAOYSA-N
MW496.42 g/mol
LogP9.00
Rot. Bonds8

About N-[(2,4-dichlorophenyl)-dicyclohexyloxyphosphorylmethyl]aniline

N-[(2,4-dichlorophenyl)-dicyclohexyloxyphosphorylmethyl]aniline (PubChem CID 3731188) has the molecular formula C25H32Cl2NO3P and a molecular weight of 496.42 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)-dicyclohexyloxyphosphorylmethyl]aniline.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)-dicyclohexyloxyphosphorylmethyl]aniline
PubChem CID3731188
Molecular FormulaC25H32Cl2NO3P
Molecular Weight496.42 g/mol
Exact Mass495.15
IUPAC NameN-[(2,4-dichlorophenyl)-dicyclohexyloxyphosphorylmethyl]aniline
SMILESO=P(OC1CCCCC1)(OC1CCCCC1)C(Nc1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H32Cl2NO3P/c26-19-16-17-23(24(27)18-19)25(28-20-10-4-1-5-11-20)32(29,30-21-12-6-2-7-13-21)31-22-14-8-3-9-15-22/h1,4-5,10-11,16-18,21-22,25,28H,2-3,6-9,12-15H2
InChIKeyXAXNLAUKGGNUCW-UHFFFAOYSA-N
XLogP9.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 59.00
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 N-[(2,4-dichlorophenyl)-dicyclohexyloxyphosphorylmethyl]aniline?
The IUPAC name of N-[(2,4-dichlorophenyl)-dicyclohexyloxyphosphorylmethyl]aniline (CID 3731188) is N-[(2,4-dichlorophenyl)-dicyclohexyloxyphosphorylmethyl]aniline.
What is the SMILES notation for N-[(2,4-dichlorophenyl)-dicyclohexyloxyphosphorylmethyl]aniline?
The canonical SMILES for N-[(2,4-dichlorophenyl)-dicyclohexyloxyphosphorylmethyl]aniline is O=P(OC1CCCCC1)(OC1CCCCC1)C(Nc1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2,4-dichlorophenyl)-dicyclohexyloxyphosphorylmethyl]aniline?
The InChIKey is XAXNLAUKGGNUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2NO3P/c26-19-16-17-23(24(27)18-19)25(28-20-10-4-1-5-11-20)32(29,30-21-12-6-2-7-13-21)31-22-14-8-3-9-15-22/h1,4-5,10-11,16-18,21-22,25,28H,2-3,6-9,12-15H2.
What are the key properties of N-[(2,4-dichlorophenyl)-dicyclohexyloxyphosphorylmethyl]aniline?
N-[(2,4-dichlorophenyl)-dicyclohexyloxyphosphorylmethyl]aniline has a molecular weight of 496.42 g/mol, XLogP of 9.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)-dicyclohexyloxyphosphorylmethyl]aniline is sourced from PubChem (CID 3731188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).