N-[diphenylphosphoryl(pyridin-3-yl)methyl]propan-1-amine

C21H23N2OP — CID 71520578

IUPACN-[diphenylphosphoryl(pyridin-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23N2OP/c1-2-15-23-21(18-10-9-16-22-17-18)25(24,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-14,16-17,21,23H,2,15H2,1H3
InChIKeyARFLILSZBOWHGT-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.09
Rot. Bonds7

About N-[diphenylphosphoryl(pyridin-3-yl)methyl]propan-1-amine

N-[diphenylphosphoryl(pyridin-3-yl)methyl]propan-1-amine (PubChem CID 71520578) has the molecular formula C21H23N2OP and a molecular weight of 350.40 g/mol. Its IUPAC name is N-[diphenylphosphoryl(pyridin-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[diphenylphosphoryl(pyridin-3-yl)methyl]propan-1-amine
PubChem CID71520578
Molecular FormulaC21H23N2OP
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC NameN-[diphenylphosphoryl(pyridin-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23N2OP/c1-2-15-23-21(18-10-9-16-22-17-18)25(24,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-14,16-17,21,23H,2,15H2,1H3
InChIKeyARFLILSZBOWHGT-UHFFFAOYSA-N
XLogP4.09
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[diphenylphosphoryl(pyridin-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[diphenylphosphoryl(pyridin-3-yl)methyl]propan-1-amine (CID 71520578) is N-[diphenylphosphoryl(pyridin-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[diphenylphosphoryl(pyridin-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[diphenylphosphoryl(pyridin-3-yl)methyl]propan-1-amine is CCCNC(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[diphenylphosphoryl(pyridin-3-yl)methyl]propan-1-amine?
The InChIKey is ARFLILSZBOWHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2OP/c1-2-15-23-21(18-10-9-16-22-17-18)25(24,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-14,16-17,21,23H,2,15H2,1H3.
What are the key properties of N-[diphenylphosphoryl(pyridin-3-yl)methyl]propan-1-amine?
N-[diphenylphosphoryl(pyridin-3-yl)methyl]propan-1-amine has a molecular weight of 350.40 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diphenylphosphoryl(pyridin-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 71520578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).