N-[bis(diethoxyphosphoryl)methyl]-3-methylpyridin-2-amine

C15H28N2O6P2 — CID 13323576

IUPACN-[bis(diethoxyphosphoryl)methyl]-3-methylpyridin-2-amine
SMILESCCOP(=O)(OCC)C(Nc1ncccc1C)P(=O)(OCC)OCC
InChIInChI=1S/C15H28N2O6P2/c1-6-20-24(18,21-7-2)15(25(19,22-8-3)23-9-4)17-14-13(5)11-10-12-16-14/h10-12,15H,6-9H2,1-5H3,(H,16,17)
InChIKeyBHPWCKXAIGRABY-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.62
Rot. Bonds12

About N-[bis(diethoxyphosphoryl)methyl]-3-methylpyridin-2-amine

N-[bis(diethoxyphosphoryl)methyl]-3-methylpyridin-2-amine (PubChem CID 13323576) has the molecular formula C15H28N2O6P2 and a molecular weight of 394.35 g/mol. Its IUPAC name is N-[bis(diethoxyphosphoryl)methyl]-3-methylpyridin-2-amine.

Molecular Properties

Compound NameN-[bis(diethoxyphosphoryl)methyl]-3-methylpyridin-2-amine
PubChem CID13323576
Molecular FormulaC15H28N2O6P2
Molecular Weight394.35 g/mol
Exact Mass394.14
IUPAC NameN-[bis(diethoxyphosphoryl)methyl]-3-methylpyridin-2-amine
SMILESCCOP(=O)(OCC)C(Nc1ncccc1C)P(=O)(OCC)OCC
InChIInChI=1S/C15H28N2O6P2/c1-6-20-24(18,21-7-2)15(25(19,22-8-3)23-9-4)17-14-13(5)11-10-12-16-14/h10-12,15H,6-9H2,1-5H3,(H,16,17)
InChIKeyBHPWCKXAIGRABY-UHFFFAOYSA-N
XLogP4.62
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[bis(diethoxyphosphoryl)methyl]-3-methylpyridin-2-amine?
The IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-3-methylpyridin-2-amine (CID 13323576) is N-[bis(diethoxyphosphoryl)methyl]-3-methylpyridin-2-amine.
What is the SMILES notation for N-[bis(diethoxyphosphoryl)methyl]-3-methylpyridin-2-amine?
The canonical SMILES for N-[bis(diethoxyphosphoryl)methyl]-3-methylpyridin-2-amine is CCOP(=O)(OCC)C(Nc1ncccc1C)P(=O)(OCC)OCC.
What is the InChIKey of N-[bis(diethoxyphosphoryl)methyl]-3-methylpyridin-2-amine?
The InChIKey is BHPWCKXAIGRABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O6P2/c1-6-20-24(18,21-7-2)15(25(19,22-8-3)23-9-4)17-14-13(5)11-10-12-16-14/h10-12,15H,6-9H2,1-5H3,(H,16,17).
What are the key properties of N-[bis(diethoxyphosphoryl)methyl]-3-methylpyridin-2-amine?
N-[bis(diethoxyphosphoryl)methyl]-3-methylpyridin-2-amine has a molecular weight of 394.35 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(diethoxyphosphoryl)methyl]-3-methylpyridin-2-amine is sourced from PubChem (CID 13323576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).