3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine

C16H26NO3P — CID 102080161

IUPAC3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
SMILESCCOP(=O)(OCC)C(C)/C(C)=N/[C@@H](C)c1ccccc1
InChIInChI=1S/C16H26NO3P/c1-6-19-21(18,20-7-2)15(5)13(3)17-14(4)16-11-9-8-10-12-16/h8-12,14-15H,6-7H2,1-5H3/b17-13+/t14-,15?/m0/s1
InChIKeyAOWIZUMJQZEDHJ-MPNFBBAHSA-N
MW311.36 g/mol
LogP4.86
Rot. Bonds8

About 3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine

3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine (PubChem CID 102080161) has the molecular formula C16H26NO3P and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine.

Molecular Properties

Compound Name3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
PubChem CID102080161
Molecular FormulaC16H26NO3P
Molecular Weight311.36 g/mol
Exact Mass311.17
IUPAC Name3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
SMILESCCOP(=O)(OCC)C(C)/C(C)=N/[C@@H](C)c1ccccc1
InChIInChI=1S/C16H26NO3P/c1-6-19-21(18,20-7-2)15(5)13(3)17-14(4)16-11-9-8-10-12-16/h8-12,14-15H,6-7H2,1-5H3/b17-13+/t14-,15?/m0/s1
InChIKeyAOWIZUMJQZEDHJ-MPNFBBAHSA-N
XLogP4.86
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
CID 102080165
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine
CID 10862254
2-diethoxyphosphoryl-2-phenylethanamine
CID 14418072
[bromo(phenyl)methyl]-ethoxyphosphinic acid
CID 88730556
[diethoxyphosphoryl(methylsulfonyl)methyl]benzene
CID 14930742
(1-diethoxyphosphoryl-2-nitropropyl)benzene
CID 10017727
[(R)-diethoxyphosphoryl(diphenylphosphoryl)methyl]benzene
CID 98516755
2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide
CID 15495992
propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate
CID 102405202
4-(1-phenylethylimino)pentan-2-one
CID 56976163
diethyl [(1S)-1-phenylethyl] phosphate
CID 10945101

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine?
The IUPAC name of 3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine (CID 102080161) is 3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine.
What is the SMILES notation for 3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine?
The canonical SMILES for 3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine is CCOP(=O)(OCC)C(C)/C(C)=N/[C@@H](C)c1ccccc1.
What is the InChIKey of 3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine?
The InChIKey is AOWIZUMJQZEDHJ-MPNFBBAHSA-N. The full InChI is InChI=1S/C16H26NO3P/c1-6-19-21(18,20-7-2)15(5)13(3)17-14(4)16-11-9-8-10-12-16/h8-12,14-15H,6-7H2,1-5H3/b17-13+/t14-,15?/m0/s1.
What are the key properties of 3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine?
3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine has a molecular weight of 311.36 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine is sourced from PubChem (CID 102080161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).