tris[2-(methylamino)-1-phenylpropyl] phosphate

C30H42N3O4P — CID 21115025

IUPACtris[2-(methylamino)-1-phenylpropyl] phosphate
SMILESCNC(C)C(OP(=O)(OC(c1ccccc1)C(C)NC)OC(c1ccccc1)C(C)NC)c1ccccc1
InChIInChI=1S/C30H42N3O4P/c1-22(31-4)28(25-16-10-7-11-17-25)35-38(34,36-29(23(2)32-5)26-18-12-8-13-19-26)37-30(24(3)33-6)27-20-14-9-15-21-27/h7-24,28-33H,1-6H3
InChIKeyBBXNUGRIDKVSPL-UHFFFAOYSA-N
MW539.66 g/mol
LogP6.19
Rot. Bonds15

About tris[2-(methylamino)-1-phenylpropyl] phosphate

tris[2-(methylamino)-1-phenylpropyl] phosphate (PubChem CID 21115025) has the molecular formula C30H42N3O4P and a molecular weight of 539.66 g/mol. Its IUPAC name is tris[2-(methylamino)-1-phenylpropyl] phosphate.

Molecular Properties

Compound Nametris[2-(methylamino)-1-phenylpropyl] phosphate
PubChem CID21115025
Molecular FormulaC30H42N3O4P
Molecular Weight539.66 g/mol
Exact Mass539.29
IUPAC Nametris[2-(methylamino)-1-phenylpropyl] phosphate
SMILESCNC(C)C(OP(=O)(OC(c1ccccc1)C(C)NC)OC(c1ccccc1)C(C)NC)c1ccccc1
InChIInChI=1S/C30H42N3O4P/c1-22(31-4)28(25-16-10-7-11-17-25)35-38(34,36-29(23(2)32-5)26-18-12-8-13-19-26)37-30(24(3)33-6)27-20-14-9-15-21-27/h7-24,28-33H,1-6H3
InChIKeyBBXNUGRIDKVSPL-UHFFFAOYSA-N
XLogP6.19
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[2-(methylamino)-1-phenylpropyl] phosphate?
The IUPAC name of tris[2-(methylamino)-1-phenylpropyl] phosphate (CID 21115025) is tris[2-(methylamino)-1-phenylpropyl] phosphate.
What is the SMILES notation for tris[2-(methylamino)-1-phenylpropyl] phosphate?
The canonical SMILES for tris[2-(methylamino)-1-phenylpropyl] phosphate is CNC(C)C(OP(=O)(OC(c1ccccc1)C(C)NC)OC(c1ccccc1)C(C)NC)c1ccccc1.
What is the InChIKey of tris[2-(methylamino)-1-phenylpropyl] phosphate?
The InChIKey is BBXNUGRIDKVSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N3O4P/c1-22(31-4)28(25-16-10-7-11-17-25)35-38(34,36-29(23(2)32-5)26-18-12-8-13-19-26)37-30(24(3)33-6)27-20-14-9-15-21-27/h7-24,28-33H,1-6H3.
What are the key properties of tris[2-(methylamino)-1-phenylpropyl] phosphate?
tris[2-(methylamino)-1-phenylpropyl] phosphate has a molecular weight of 539.66 g/mol, XLogP of 6.19, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(methylamino)-1-phenylpropyl] phosphate is sourced from PubChem (CID 21115025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).