3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate

C20H32N2O8P2 — CID 159834846

IUPAC3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate
SMILESNCCCOP(=O)(O)O.NCCCOP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C17H22NO4P.C3H10NO4P/c18-12-7-13-20-23(19,21-14-16-8-3-1-4-9-16)22-15-17-10-5-2-6-11-17;4-2-1-3-8-9(5,6)7/h1-6,8-11H,7,12-15,18H2;1-4H2,(H2,5,6,7)
InChIKeyNNXVHSXEMOIAFN-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.34
Rot. Bonds14

About 3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate

3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate (PubChem CID 159834846) has the molecular formula C20H32N2O8P2 and a molecular weight of 490.43 g/mol. Its IUPAC name is 3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate.

Molecular Properties

Compound Name3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate
PubChem CID159834846
Molecular FormulaC20H32N2O8P2
Molecular Weight490.43 g/mol
Exact Mass490.16
IUPAC Name3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate
SMILESNCCCOP(=O)(O)O.NCCCOP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C17H22NO4P.C3H10NO4P/c18-12-7-13-20-23(19,21-14-16-8-3-1-4-9-16)22-15-17-10-5-2-6-11-17;4-2-1-3-8-9(5,6)7/h1-6,8-11H,7,12-15,18H2;1-4H2,(H2,5,6,7)
InChIKeyNNXVHSXEMOIAFN-UHFFFAOYSA-N
XLogP3.34
TPSA163.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 3-hydroxypropyl phosphate
CID 86064803
3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate
CID 158079735
benzyl dihydrogen phosphate;octan-1-amine
CID 160516288
4-bis(phenylmethoxy)phosphoryloxybutyl acetate
CID 67987945
benzyl 6-phosphonooxyhexanoate
CID 156534469
4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate
CID 158828112
12-phenyldodecyl dihydrogen phosphate
CID 70388670
benzyl bis(2-phenoxyethyl) phosphate
CID 159104458
prop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate
CID 156901166
benzyl dihydrogen phosphate;ethoxyethane
CID 67119526
dibenzyl hydrogen phosphate;silver
CID 85301331
benzyl phenyl phosphono phosphate
CID 150753839

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate?
The IUPAC name of 3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate (CID 159834846) is 3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate.
What is the SMILES notation for 3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate?
The canonical SMILES for 3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate is NCCCOP(=O)(O)O.NCCCOP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate?
The InChIKey is NNXVHSXEMOIAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO4P.C3H10NO4P/c18-12-7-13-20-23(19,21-14-16-8-3-1-4-9-16)22-15-17-10-5-2-6-11-17;4-2-1-3-8-9(5,6)7/h1-6,8-11H,7,12-15,18H2;1-4H2,(H2,5,6,7).
What are the key properties of 3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate?
3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate has a molecular weight of 490.43 g/mol, XLogP of 3.34, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate is sourced from PubChem (CID 159834846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).