N-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline

C20H26NO5P — CID 4060378

IUPACN-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccc2c1OCO2
InChIInChI=1S/C20H26NO5P/c1-14(2)25-27(22,26-15(3)4)20(21-16-9-6-5-7-10-16)17-11-8-12-18-19(17)24-13-23-18/h5-12,14-15,20-21H,13H2,1-4H3
InChIKeyYDMXPKGRZYKFJB-UHFFFAOYSA-N
MW391.40 g/mol
LogP5.57
Rot. Bonds8

About N-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline

N-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline (PubChem CID 4060378) has the molecular formula C20H26NO5P and a molecular weight of 391.40 g/mol. Its IUPAC name is N-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline.

Molecular Properties

Compound NameN-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline
PubChem CID4060378
Molecular FormulaC20H26NO5P
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC NameN-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccc2c1OCO2
InChIInChI=1S/C20H26NO5P/c1-14(2)25-27(22,26-15(3)4)20(21-16-9-6-5-7-10-16)17-11-8-12-18-19(17)24-13-23-18/h5-12,14-15,20-21H,13H2,1-4H3
InChIKeyYDMXPKGRZYKFJB-UHFFFAOYSA-N
XLogP5.57
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.40
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline?
The IUPAC name of N-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline (CID 4060378) is N-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline.
What is the SMILES notation for N-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline?
The canonical SMILES for N-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline is CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccc2c1OCO2.
What is the InChIKey of N-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline?
The InChIKey is YDMXPKGRZYKFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO5P/c1-14(2)25-27(22,26-15(3)4)20(21-16-9-6-5-7-10-16)17-11-8-12-18-19(17)24-13-23-18/h5-12,14-15,20-21H,13H2,1-4H3.
What are the key properties of N-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline?
N-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline has a molecular weight of 391.40 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline is sourced from PubChem (CID 4060378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).