3,5-bis(dimethoxyphosphorylmethyl)aniline

C12H21NO6P2 — CID 10711962

IUPAC3,5-bis(dimethoxyphosphorylmethyl)aniline
SMILESCOP(=O)(Cc1cc(N)cc(CP(=O)(OC)OC)c1)OC
InChIInChI=1S/C12H21NO6P2/c1-16-20(14,17-2)8-10-5-11(7-12(13)6-10)9-21(15,18-3)19-4/h5-7H,8-9,13H2,1-4H3
InChIKeyPQTXWXQETKDQGY-UHFFFAOYSA-N
MW337.25 g/mol
LogP3.24
Rot. Bonds8

About 3,5-bis(dimethoxyphosphorylmethyl)aniline

3,5-bis(dimethoxyphosphorylmethyl)aniline (PubChem CID 10711962) has the molecular formula C12H21NO6P2 and a molecular weight of 337.25 g/mol. Its IUPAC name is 3,5-bis(dimethoxyphosphorylmethyl)aniline.

Molecular Properties

Compound Name3,5-bis(dimethoxyphosphorylmethyl)aniline
PubChem CID10711962
Molecular FormulaC12H21NO6P2
Molecular Weight337.25 g/mol
Exact Mass337.08
IUPAC Name3,5-bis(dimethoxyphosphorylmethyl)aniline
SMILESCOP(=O)(Cc1cc(N)cc(CP(=O)(OC)OC)c1)OC
InChIInChI=1S/C12H21NO6P2/c1-16-20(14,17-2)8-10-5-11(7-12(13)6-10)9-21(15,18-3)19-4/h5-7H,8-9,13H2,1-4H3
InChIKeyPQTXWXQETKDQGY-UHFFFAOYSA-N
XLogP3.24
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(dimethoxyphosphorylmethyl)aniline?
The IUPAC name of 3,5-bis(dimethoxyphosphorylmethyl)aniline (CID 10711962) is 3,5-bis(dimethoxyphosphorylmethyl)aniline.
What is the SMILES notation for 3,5-bis(dimethoxyphosphorylmethyl)aniline?
The canonical SMILES for 3,5-bis(dimethoxyphosphorylmethyl)aniline is COP(=O)(Cc1cc(N)cc(CP(=O)(OC)OC)c1)OC.
What is the InChIKey of 3,5-bis(dimethoxyphosphorylmethyl)aniline?
The InChIKey is PQTXWXQETKDQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6P2/c1-16-20(14,17-2)8-10-5-11(7-12(13)6-10)9-21(15,18-3)19-4/h5-7H,8-9,13H2,1-4H3.
What are the key properties of 3,5-bis(dimethoxyphosphorylmethyl)aniline?
3,5-bis(dimethoxyphosphorylmethyl)aniline has a molecular weight of 337.25 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(dimethoxyphosphorylmethyl)aniline is sourced from PubChem (CID 10711962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).