1-[2,4-bis(1,1-dimethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine

C17H39NO5P2 — CID 87513727

IUPAC1-[2,4-bis(1,1-dimethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine
SMILESCCC(N)OC(C)(C(C)PC(C)(OC)OC)C(C)PC(C)(OC)OC
InChIInChI=1S/C17H39NO5P2/c1-11-14(18)23-15(4,12(2)24-16(5,19-7)20-8)13(3)25-17(6,21-9)22-10/h12-14,24-25H,11,18H2,1-10H3
InChIKeyXQHHHIJIXQIAEC-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.52
Rot. Bonds13

About 1-[2,4-bis(1,1-dimethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine

1-[2,4-bis(1,1-dimethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine (PubChem CID 87513727) has the molecular formula C17H39NO5P2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[2,4-bis(1,1-dimethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine.

Molecular Properties

Compound Name1-[2,4-bis(1,1-dimethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine
PubChem CID87513727
Molecular FormulaC17H39NO5P2
Molecular Weight399.45 g/mol
Exact Mass399.23
IUPAC Name1-[2,4-bis(1,1-dimethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine
SMILESCCC(N)OC(C)(C(C)PC(C)(OC)OC)C(C)PC(C)(OC)OC
InChIInChI=1S/C17H39NO5P2/c1-11-14(18)23-15(4,12(2)24-16(5,19-7)20-8)13(3)25-17(6,21-9)22-10/h12-14,24-25H,11,18H2,1-10H3
InChIKeyXQHHHIJIXQIAEC-UHFFFAOYSA-N
XLogP3.52
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2,4-bis(1,1-dimethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine?
The IUPAC name of 1-[2,4-bis(1,1-dimethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine (CID 87513727) is 1-[2,4-bis(1,1-dimethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine.
What is the SMILES notation for 1-[2,4-bis(1,1-dimethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine?
The canonical SMILES for 1-[2,4-bis(1,1-dimethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine is CCC(N)OC(C)(C(C)PC(C)(OC)OC)C(C)PC(C)(OC)OC.
What is the InChIKey of 1-[2,4-bis(1,1-dimethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine?
The InChIKey is XQHHHIJIXQIAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H39NO5P2/c1-11-14(18)23-15(4,12(2)24-16(5,19-7)20-8)13(3)25-17(6,21-9)22-10/h12-14,24-25H,11,18H2,1-10H3.
What are the key properties of 1-[2,4-bis(1,1-dimethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine?
1-[2,4-bis(1,1-dimethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine has a molecular weight of 399.45 g/mol, XLogP of 3.52, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(1,1-dimethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine is sourced from PubChem (CID 87513727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).