N-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline

C17H22NO3P — CID 3093271

IUPACN-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline
SMILESCOP(=O)(OC)C(Nc1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C17H22NO3P/c1-13-10-11-14(2)16(12-13)18-17(22(19,20-3)21-4)15-8-6-5-7-9-15/h5-12,17-18H,1-4H3
InChIKeyRNSUQKNCYFOJJT-UHFFFAOYSA-N
MW319.34 g/mol
LogP4.90
Rot. Bonds6

About N-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline

N-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline (PubChem CID 3093271) has the molecular formula C17H22NO3P and a molecular weight of 319.34 g/mol. Its IUPAC name is N-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline.

Molecular Properties

Compound NameN-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline
PubChem CID3093271
Molecular FormulaC17H22NO3P
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC NameN-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline
SMILESCOP(=O)(OC)C(Nc1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C17H22NO3P/c1-13-10-11-14(2)16(12-13)18-17(22(19,20-3)21-4)15-8-6-5-7-9-15/h5-12,17-18H,1-4H3
InChIKeyRNSUQKNCYFOJJT-UHFFFAOYSA-N
XLogP4.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 54.90
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

methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate
CID 134940817
N-[dimethoxyphosphoryl(phenyl)methyl]pyridin-2-amine
CID 5003492
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-2-methylaniline
CID 102378436
2,5-dimethyl-N-(1-phenylbutyl)aniline
CID 43110358
N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline
CID 630631
[dimethoxyphosphoryl(nitroso)methyl]benzene
CID 56977499
(2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine
CID 50924024
(2R)-N-(2,5-dimethylphenyl)-2-(2-methoxyanilino)-2-phenylacetamide
CID 9345391
benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate
CID 172774229
N-[(1R)-1-(2,5-dimethylanilino)-2-oxo-2-phenylethyl]benzamide
CID 34056194
(2R)-N-(2,5-dimethylphenyl)-2-(4-methylanilino)-2-phenylacetamide
CID 7778075
2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline
CID 132583108

Frequently Asked Questions

What is the IUPAC name of N-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline?
The IUPAC name of N-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline (CID 3093271) is N-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline.
What is the SMILES notation for N-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline?
The canonical SMILES for N-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline is COP(=O)(OC)C(Nc1cc(C)ccc1C)c1ccccc1.
What is the InChIKey of N-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline?
The InChIKey is RNSUQKNCYFOJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO3P/c1-13-10-11-14(2)16(12-13)18-17(22(19,20-3)21-4)15-8-6-5-7-9-15/h5-12,17-18H,1-4H3.
What are the key properties of N-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline?
N-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline has a molecular weight of 319.34 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline is sourced from PubChem (CID 3093271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).