dibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate

C22H32NO4P — CID 174331135

IUPACdibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate
SMILESCC(C)N(C(C)C)C(C)OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H32NO4P/c1-18(2)23(19(3)4)20(5)27-28(24,25-16-21-12-8-6-9-13-21)26-17-22-14-10-7-11-15-22/h6-15,18-20H,16-17H2,1-5H3
InChIKeyBQWRPBNVIUUWDW-UHFFFAOYSA-N
MW405.48 g/mol
LogP6.01
Rot. Bonds11

About dibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate

dibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate (PubChem CID 174331135) has the molecular formula C22H32NO4P and a molecular weight of 405.48 g/mol. Its IUPAC name is dibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate.

Molecular Properties

Compound Namedibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate
PubChem CID174331135
Molecular FormulaC22H32NO4P
Molecular Weight405.48 g/mol
Exact Mass405.21
IUPAC Namedibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate
SMILESCC(C)N(C(C)C)C(C)OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H32NO4P/c1-18(2)23(19(3)4)20(5)27-28(24,25-16-21-12-8-6-9-13-21)26-17-22-14-10-7-11-15-22/h6-15,18-20H,16-17H2,1-5H3
InChIKeyBQWRPBNVIUUWDW-UHFFFAOYSA-N
XLogP6.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dibenzyl (1-oxo-1-phenylpropan-2-yl) phosphate
CID 59169038
dibenzyl [hydroxy(phenylmethoxy)methyl] phosphate
CID 167070961
[methyl(propan-2-yloxy)phosphoryl]oxymethylbenzene
CID 87190158
[phenylmethoxy(propan-2-yloxymethyl)phosphoryl]oxymethylbenzene
CID 59131511
dibenzyl chloromethyl phosphate;ethane
CID 144742868
bis(phenylmethoxy)phosphorylboranuide
CID 157313450
dibenzyl 1-[di(propan-2-yl)amino]ethyl phosphite
CID 174548244
benzyl ethyl methyl phosphate
CID 152677778
1-bis(phenylmethoxy)phosphoryloxypropan-2-yl acetate
CID 91289517
(1S)-1-bis(phenylmethoxy)phosphoryl-2-methylpropan-1-amine
CID 134924285
benzyl bis(ethenyl) phosphate
CID 141056267
dibenzyl benzylperoxymethyl phosphate
CID 138564478

Frequently Asked Questions

What is the IUPAC name of dibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate?
The IUPAC name of dibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate (CID 174331135) is dibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate.
What is the SMILES notation for dibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate?
The canonical SMILES for dibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate is CC(C)N(C(C)C)C(C)OP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate?
The InChIKey is BQWRPBNVIUUWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32NO4P/c1-18(2)23(19(3)4)20(5)27-28(24,25-16-21-12-8-6-9-13-21)26-17-22-14-10-7-11-15-22/h6-15,18-20H,16-17H2,1-5H3.
What are the key properties of dibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate?
dibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate has a molecular weight of 405.48 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate is sourced from PubChem (CID 174331135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).