1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine

C32H27NO4P2 — CID 12018362

IUPAC1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine
SMILESO=P(NC(c1ccc2c(c1)OCO2)P(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H27NO4P2/c34-38(26-13-5-1-6-14-26,27-15-7-2-8-16-27)32(25-21-22-30-31(23-25)37-24-36-30)33-39(35,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-23,32H,24H2,(H,33,35)
InChIKeyFMEQOJNNUASAHP-UHFFFAOYSA-N
MW551.52 g/mol
LogP5.95
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine

1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine (PubChem CID 12018362) has the molecular formula C32H27NO4P2 and a molecular weight of 551.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine
PubChem CID12018362
Molecular FormulaC32H27NO4P2
Molecular Weight551.52 g/mol
Exact Mass551.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine
SMILESO=P(NC(c1ccc2c(c1)OCO2)P(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H27NO4P2/c34-38(26-13-5-1-6-14-26,27-15-7-2-8-16-27)32(25-21-22-30-31(23-25)37-24-36-30)33-39(35,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-23,32H,24H2,(H,33,35)
InChIKeyFMEQOJNNUASAHP-UHFFFAOYSA-N
XLogP5.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.52
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine
CID 10948881
(S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol
CID 1000311
(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-diphenylphosphorylpropan-1-ol
CID 134884593
N-[diphenylphosphoryl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 134103675
5-[methyl(phenyl)phosphoryl]-1,3-benzodioxole
CID 132523246
N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide
CID 1310709
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol
CID 134844140
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide
CID 18141997
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine (CID 12018362) is 1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine is O=P(NC(c1ccc2c(c1)OCO2)P(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine?
The InChIKey is FMEQOJNNUASAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO4P2/c34-38(26-13-5-1-6-14-26,27-15-7-2-8-16-27)32(25-21-22-30-31(23-25)37-24-36-30)33-39(35,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-23,32H,24H2,(H,33,35).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine?
1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine has a molecular weight of 551.52 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N,1-bis(diphenylphosphoryl)methanamine is sourced from PubChem (CID 12018362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).