N-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine

C20H25BrNO3P — CID 101160182

IUPACN-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine
SMILESCCOP(=O)(OCC)C(CCBr)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25BrNO3P/c1-3-24-26(23,25-4-2)19(15-16-21)22-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
InChIKeySOIWGFPEXKLWMV-UHFFFAOYSA-N
MW438.30 g/mol
LogP5.90
Rot. Bonds10

About N-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine

N-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine (PubChem CID 101160182) has the molecular formula C20H25BrNO3P and a molecular weight of 438.30 g/mol. Its IUPAC name is N-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine.

Molecular Properties

Compound NameN-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine
PubChem CID101160182
Molecular FormulaC20H25BrNO3P
Molecular Weight438.30 g/mol
Exact Mass437.08
IUPAC NameN-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine
SMILESCCOP(=O)(OCC)C(CCBr)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25BrNO3P/c1-3-24-26(23,25-4-2)19(15-16-21)22-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
InChIKeySOIWGFPEXKLWMV-UHFFFAOYSA-N
XLogP5.90
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.30
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate
CID 11102075
(2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile
CID 53349146
N-[cyclohexyl(diethoxyphosphoryl)methyl]-1,1-diphenylmethanimine
CID 11058740
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
methyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate
CID 122216670
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
[(1R)-1-diethoxyphosphorylethyl] benzoate
CID 101479504
(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one
CID 11850559
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
1-diethoxyphosphoryl-3-phenylpropan-1-ol
CID 12930490
methyl N-[(1S)-1-diethoxyphosphoryl-2-oxo-2-phenylethyl]carbamate
CID 2133146
N'-[diethoxyphosphoryl(phenyl)methyl]benzohydrazide
CID 14923152

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine?
The IUPAC name of N-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine (CID 101160182) is N-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine.
What is the SMILES notation for N-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine?
The canonical SMILES for N-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine is CCOP(=O)(OCC)C(CCBr)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine?
The InChIKey is SOIWGFPEXKLWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrNO3P/c1-3-24-26(23,25-4-2)19(15-16-21)22-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3.
What are the key properties of N-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine?
N-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine has a molecular weight of 438.30 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine is sourced from PubChem (CID 101160182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).