1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine

C33H31NO4P2 — CID 90416450

IUPAC1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine
SMILESNC(COP(=O)(c1ccccc1)c1ccccc1)C(OP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31NO4P2/c34-32(26-37-39(35,28-18-8-2-9-19-28)29-20-10-3-11-21-29)33(27-16-6-1-7-17-27)38-40(36,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-25,32-33H,26,34H2
InChIKeyQCYNFWLNKBZQAV-UHFFFAOYSA-N
MW567.56 g/mol
LogP5.95
Rot. Bonds11

About 1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine

1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine (PubChem CID 90416450) has the molecular formula C33H31NO4P2 and a molecular weight of 567.56 g/mol. Its IUPAC name is 1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine.

Molecular Properties

Compound Name1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine
PubChem CID90416450
Molecular FormulaC33H31NO4P2
Molecular Weight567.56 g/mol
Exact Mass567.17
IUPAC Name1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine
SMILESNC(COP(=O)(c1ccccc1)c1ccccc1)C(OP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31NO4P2/c34-32(26-37-39(35,28-18-8-2-9-19-28)29-20-10-3-11-21-29)33(27-16-6-1-7-17-27)38-40(36,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-25,32-33H,26,34H2
InChIKeyQCYNFWLNKBZQAV-UHFFFAOYSA-N
XLogP5.95
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 55.95
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

2-diphenylphosphoryloxy-1-(4-ethylphenyl)ethanol
CID 175039386
1-[ethoxy(phenyl)phosphoryl]-4-methylbenzene
CID 11543464
1-[ethoxy(phenyl)phosphoryl]-4-phenylbenzene
CID 162415122
[5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene
CID 90416942
(2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene
CID 4227058
[(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate
CID 11399001
(3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid
CID 68774346
[3,3-dimethylbutan-2-yloxy(phenyl)phosphoryl]benzene
CID 12869475
[(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene
CID 90416172
[2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate
CID 140652938
1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene
CID 175003644
[2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene
CID 54271236

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine?
The IUPAC name of 1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine (CID 90416450) is 1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine.
What is the SMILES notation for 1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine?
The canonical SMILES for 1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine is NC(COP(=O)(c1ccccc1)c1ccccc1)C(OP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine?
The InChIKey is QCYNFWLNKBZQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO4P2/c34-32(26-37-39(35,28-18-8-2-9-19-28)29-20-10-3-11-21-29)33(27-16-6-1-7-17-27)38-40(36,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-25,32-33H,26,34H2.
What are the key properties of 1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine?
1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine has a molecular weight of 567.56 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine is sourced from PubChem (CID 90416450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).