4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine

C13H31NO6P2 — CID 19699981

IUPAC4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine
SMILESCCOP(=O)(OCC)C(CCCNC)P(=O)(OCC)OCC
InChIInChI=1S/C13H31NO6P2/c1-6-17-21(15,18-7-2)13(11-10-12-14-5)22(16,19-8-3)20-9-4/h13-14H,6-12H2,1-5H3
InChIKeyBBPYUBRJHYBLCF-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.84
Rot. Bonds14

About 4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine

4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine (PubChem CID 19699981) has the molecular formula C13H31NO6P2 and a molecular weight of 359.34 g/mol. Its IUPAC name is 4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine
PubChem CID19699981
Molecular FormulaC13H31NO6P2
Molecular Weight359.34 g/mol
Exact Mass359.16
IUPAC Name4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine
SMILESCCOP(=O)(OCC)C(CCCNC)P(=O)(OCC)OCC
InChIInChI=1S/C13H31NO6P2/c1-6-17-21(15,18-7-2)13(11-10-12-14-5)22(16,19-8-3)20-9-4/h13-14H,6-12H2,1-5H3
InChIKeyBBPYUBRJHYBLCF-UHFFFAOYSA-N
XLogP3.84
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine?
The IUPAC name of 4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine (CID 19699981) is 4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine.
What is the SMILES notation for 4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine?
The canonical SMILES for 4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine is CCOP(=O)(OCC)C(CCCNC)P(=O)(OCC)OCC.
What is the InChIKey of 4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine?
The InChIKey is BBPYUBRJHYBLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31NO6P2/c1-6-17-21(15,18-7-2)13(11-10-12-14-5)22(16,19-8-3)20-9-4/h13-14H,6-12H2,1-5H3.
What are the key properties of 4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine?
4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine has a molecular weight of 359.34 g/mol, XLogP of 3.84, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine is sourced from PubChem (CID 19699981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).