N-[diethoxyphosphoryl(phenyl)methyl]aniline

C17H22NO3P — CID 602692

IUPACN-[diethoxyphosphoryl(phenyl)methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C17H22NO3P/c1-3-20-22(19,21-4-2)17(15-11-7-5-8-12-15)18-16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3
InChIKeyIKTPAIHRGPPIDW-UHFFFAOYSA-N
MW319.34 g/mol
LogP5.06
Rot. Bonds8

About N-[diethoxyphosphoryl(phenyl)methyl]aniline

N-[diethoxyphosphoryl(phenyl)methyl]aniline (PubChem CID 602692) has the molecular formula C17H22NO3P and a molecular weight of 319.34 g/mol. Its IUPAC name is N-[diethoxyphosphoryl(phenyl)methyl]aniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl(phenyl)methyl]aniline
PubChem CID602692
Molecular FormulaC17H22NO3P
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC NameN-[diethoxyphosphoryl(phenyl)methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C17H22NO3P/c1-3-20-22(19,21-4-2)17(15-11-7-5-8-12-15)18-16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3
InChIKeyIKTPAIHRGPPIDW-UHFFFAOYSA-N
XLogP5.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.34
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-Phenylanilino)-1-phosphono-ethyl]phosphonic acid
CID 5277504
N-[diethoxyphosphoryl(phenyl)methyl]-4-fluoro-aniline
CID 385496
(Phenyl-phenylamino-methyl)-phosphonic acid dimethyl ester
CID 602688
N-[diethoxyphosphoryl(phenyl)methyl]-3-nitroaniline
CID 385493
Dimethyl {[(4-nitrophenyl)amino](phenyl)methyl}phosphonate
CID 3632920
[(4-Chloro-phenylamino)-phenyl-methyl]-phosphonic acid dimethyl ester
CID 612304
Dibenzyl (alpha-anilinobenzyl)-phosphonate
CID 296388
Diisobutyl [anilino(phenyl)methyl]phosphonate
CID 2874655
N-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline
CID 2910572
(4-Dimethylamino-phenyl)-[(4-dimethylamino-phenyl)-phenylamino-methyl]-phosphinic acid propyl ester
CID 3835082
Diethyl (4-fluorophenyl)(3-toluidino)methylphosphonate
CID 15945586
Phosphonic acid, phenyl(phenylamino)methyl-, diisopropyl ester
CID 614892

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl(phenyl)methyl]aniline?
The IUPAC name of N-[diethoxyphosphoryl(phenyl)methyl]aniline (CID 602692) is N-[diethoxyphosphoryl(phenyl)methyl]aniline.
What is the SMILES notation for N-[diethoxyphosphoryl(phenyl)methyl]aniline?
The canonical SMILES for N-[diethoxyphosphoryl(phenyl)methyl]aniline is CCOP(=O)(OCC)C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of N-[diethoxyphosphoryl(phenyl)methyl]aniline?
The InChIKey is IKTPAIHRGPPIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO3P/c1-3-20-22(19,21-4-2)17(15-11-7-5-8-12-15)18-16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3.
What are the key properties of N-[diethoxyphosphoryl(phenyl)methyl]aniline?
N-[diethoxyphosphoryl(phenyl)methyl]aniline has a molecular weight of 319.34 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl(phenyl)methyl]aniline is sourced from PubChem (CID 602692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).