N-[dicyclohexyloxyphosphoryl(pyridin-3-yl)methyl]aniline

C24H33N2O3P — CID 3763139

IUPACN-[dicyclohexyloxyphosphoryl(pyridin-3-yl)methyl]aniline
SMILESO=P(OC1CCCCC1)(OC1CCCCC1)C(Nc1ccccc1)c1cccnc1
InChIInChI=1S/C24H33N2O3P/c27-30(28-22-14-6-2-7-15-22,29-23-16-8-3-9-17-23)24(20-11-10-18-25-19-20)26-21-12-4-1-5-13-21/h1,4-5,10-13,18-19,22-24,26H,2-3,6-9,14-17H2
InChIKeyDGWMUNHYXKZTKF-UHFFFAOYSA-N
MW428.51 g/mol
LogP7.08
Rot. Bonds8

About N-[dicyclohexyloxyphosphoryl(pyridin-3-yl)methyl]aniline

N-[dicyclohexyloxyphosphoryl(pyridin-3-yl)methyl]aniline (PubChem CID 3763139) has the molecular formula C24H33N2O3P and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[dicyclohexyloxyphosphoryl(pyridin-3-yl)methyl]aniline.

Molecular Properties

Compound NameN-[dicyclohexyloxyphosphoryl(pyridin-3-yl)methyl]aniline
PubChem CID3763139
Molecular FormulaC24H33N2O3P
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC NameN-[dicyclohexyloxyphosphoryl(pyridin-3-yl)methyl]aniline
SMILESO=P(OC1CCCCC1)(OC1CCCCC1)C(Nc1ccccc1)c1cccnc1
InChIInChI=1S/C24H33N2O3P/c27-30(28-22-14-6-2-7-15-22,29-23-16-8-3-9-17-23)24(20-11-10-18-25-19-20)26-21-12-4-1-5-13-21/h1,4-5,10-13,18-19,22-24,26H,2-3,6-9,14-17H2
InChIKeyDGWMUNHYXKZTKF-UHFFFAOYSA-N
XLogP7.08
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline
CID 2770174
Cyclohexyl (4-(dimethylamino)phenyl)((phenylamino)(pyridin-3-yl)methyl)phosphinate
CID 3765529
2-Methylpropyl [4-(dimethylamino)phenyl][(phenylamino)(pyridin-3-yl)methyl]phosphinate
CID 3782650
N-[diethoxyphosphoryl(pyridin-3-yl)methyl]aniline
CID 5131167
Propan-2-yl [4-(dimethylamino)phenyl][(phenylamino)(pyridin-3-yl)methyl]phosphinate
CID 3824794
N-[diethoxyphosphoryl-(4-pyridin-4-ylphenyl)methyl]aniline
CID 56970163
N-(1-diphenoxyphosphoryl-1-pyridin-3-ylethyl)aniline
CID 57403498
2-diphenylphosphoryl-N-(pyridin-3-ylmethyl)ethanamine
CID 1908208
Diphenyl [anilino(pyridin-3-yl)methyl]phosphonate
CID 420756
Diphenyl (phenylamino)(pyridin-4-yl)methylphosphonate
CID 423769
Diethyl [(methylamino)(3-pyridyl)methyl]phosphonate
CID 4095334
Phosphonic acid, [(phenylamino)-2-pyridinylmethyl]-, diethyl ester
CID 11109999

Frequently Asked Questions

What is the IUPAC name of N-[dicyclohexyloxyphosphoryl(pyridin-3-yl)methyl]aniline?
The IUPAC name of N-[dicyclohexyloxyphosphoryl(pyridin-3-yl)methyl]aniline (CID 3763139) is N-[dicyclohexyloxyphosphoryl(pyridin-3-yl)methyl]aniline.
What is the SMILES notation for N-[dicyclohexyloxyphosphoryl(pyridin-3-yl)methyl]aniline?
The canonical SMILES for N-[dicyclohexyloxyphosphoryl(pyridin-3-yl)methyl]aniline is O=P(OC1CCCCC1)(OC1CCCCC1)C(Nc1ccccc1)c1cccnc1.
What is the InChIKey of N-[dicyclohexyloxyphosphoryl(pyridin-3-yl)methyl]aniline?
The InChIKey is DGWMUNHYXKZTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N2O3P/c27-30(28-22-14-6-2-7-15-22,29-23-16-8-3-9-17-23)24(20-11-10-18-25-19-20)26-21-12-4-1-5-13-21/h1,4-5,10-13,18-19,22-24,26H,2-3,6-9,14-17H2.
What are the key properties of N-[dicyclohexyloxyphosphoryl(pyridin-3-yl)methyl]aniline?
N-[dicyclohexyloxyphosphoryl(pyridin-3-yl)methyl]aniline has a molecular weight of 428.51 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dicyclohexyloxyphosphoryl(pyridin-3-yl)methyl]aniline is sourced from PubChem (CID 3763139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).