3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline

C30H33N2O5P — CID 166039056

IUPAC3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESO=P(c1ccccc1)(c1cccc(N(CC2CO2)CC2CO2)c1)c1cccc(N(CC2CO2)CC2CO2)c1
InChIInChI=1S/C30H33N2O5P/c33-38(28-8-2-1-3-9-28,29-10-4-6-22(12-29)31(14-24-18-34-24)15-25-19-35-25)30-11-5-7-23(13-30)32(16-26-20-36-26)17-27-21-37-27/h1-13,24-27H,14-21H2
InChIKeyPVMLZJPOCBXTGU-UHFFFAOYSA-N
MW532.58 g/mol
LogP2.53
Rot. Bonds13

About 3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline

3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline (PubChem CID 166039056) has the molecular formula C30H33N2O5P and a molecular weight of 532.58 g/mol. Its IUPAC name is 3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline
PubChem CID166039056
Molecular FormulaC30H33N2O5P
Molecular Weight532.58 g/mol
Exact Mass532.21
IUPAC Name3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESO=P(c1ccccc1)(c1cccc(N(CC2CO2)CC2CO2)c1)c1cccc(N(CC2CO2)CC2CO2)c1
InChIInChI=1S/C30H33N2O5P/c33-38(28-8-2-1-3-9-28,29-10-4-6-22(12-29)31(14-24-18-34-24)15-25-19-35-25)30-11-5-7-23(13-30)32(16-26-20-36-26)17-27-21-37-27/h1-13,24-27H,14-21H2
InChIKeyPVMLZJPOCBXTGU-UHFFFAOYSA-N
XLogP2.53
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline (CID 166039056) is 3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline is O=P(c1ccccc1)(c1cccc(N(CC2CO2)CC2CO2)c1)c1cccc(N(CC2CO2)CC2CO2)c1.
What is the InChIKey of 3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is PVMLZJPOCBXTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N2O5P/c33-38(28-8-2-1-3-9-28,29-10-4-6-22(12-29)31(14-24-18-34-24)15-25-19-35-25)30-11-5-7-23(13-30)32(16-26-20-36-26)17-27-21-37-27/h1-13,24-27H,14-21H2.
What are the key properties of 3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline?
3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 532.58 g/mol, XLogP of 2.53, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 166039056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).