1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine

C12H28NO4P — CID 102433122

IUPAC1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine
SMILESCCOC(OCC)P(=O)(OCC)C(N)CC(C)C
InChIInChI=1S/C12H28NO4P/c1-6-15-12(16-7-2)18(14,17-8-3)11(13)9-10(4)5/h10-12H,6-9,13H2,1-5H3
InChIKeySJZIRRJXZGNQGG-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.99
Rot. Bonds10

About 1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine

1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine (PubChem CID 102433122) has the molecular formula C12H28NO4P and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine
PubChem CID102433122
Molecular FormulaC12H28NO4P
Molecular Weight281.33 g/mol
Exact Mass281.18
IUPAC Name1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine
SMILESCCOC(OCC)P(=O)(OCC)C(N)CC(C)C
InChIInChI=1S/C12H28NO4P/c1-6-15-12(16-7-2)18(14,17-8-3)11(13)9-10(4)5/h10-12H,6-9,13H2,1-5H3
InChIKeySJZIRRJXZGNQGG-UHFFFAOYSA-N
XLogP2.99
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine?
The IUPAC name of 1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine (CID 102433122) is 1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine.
What is the SMILES notation for 1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine?
The canonical SMILES for 1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine is CCOC(OCC)P(=O)(OCC)C(N)CC(C)C.
What is the InChIKey of 1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine?
The InChIKey is SJZIRRJXZGNQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28NO4P/c1-6-15-12(16-7-2)18(14,17-8-3)11(13)9-10(4)5/h10-12H,6-9,13H2,1-5H3.
What are the key properties of 1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine?
1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine has a molecular weight of 281.33 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine is sourced from PubChem (CID 102433122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).