N-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine

C21H21N2O3P — CID 54277900

IUPACN-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine
SMILESC=CCNC(c1ccncc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H21N2O3P/c1-2-15-23-21(18-13-16-22-17-14-18)27(24,25-19-9-5-3-6-10-19)26-20-11-7-4-8-12-20/h2-14,16-17,21,23H,1,15H2
InChIKeyROSBYWFWNVVEMF-UHFFFAOYSA-N
MW380.38 g/mol
LogP5.21
Rot. Bonds9

About N-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine

N-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine (PubChem CID 54277900) has the molecular formula C21H21N2O3P and a molecular weight of 380.38 g/mol. Its IUPAC name is N-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine
PubChem CID54277900
Molecular FormulaC21H21N2O3P
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC NameN-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine
SMILESC=CCNC(c1ccncc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H21N2O3P/c1-2-15-23-21(18-13-16-22-17-14-18)27(24,25-19-9-5-3-6-10-19)26-20-11-7-4-8-12-20/h2-14,16-17,21,23H,1,15H2
InChIKeyROSBYWFWNVVEMF-UHFFFAOYSA-N
XLogP5.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.38
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine (CID 54277900) is N-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine is C=CCNC(c1ccncc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of N-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine?
The InChIKey is ROSBYWFWNVVEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O3P/c1-2-15-23-21(18-13-16-22-17-14-18)27(24,25-19-9-5-3-6-10-19)26-20-11-7-4-8-12-20/h2-14,16-17,21,23H,1,15H2.
What are the key properties of N-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine?
N-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine has a molecular weight of 380.38 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diphenoxyphosphoryl(pyridin-4-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 54277900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).