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

C21H47NO5P2 — CID 87513211

IUPAC1-[2,4-bis(1,1-diethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine
SMILESCCOC(C)(OCC)PC(C)C(C)(OC(N)CC)C(C)PC(C)(OCC)OCC
InChIInChI=1S/C21H47NO5P2/c1-11-18(22)27-19(8,16(6)28-20(9,23-12-2)24-13-3)17(7)29-21(10,25-14-4)26-15-5/h16-18,28-29H,11-15,22H2,1-10H3
InChIKeyRLLNBLXWCSJQRS-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.08
Rot. Bonds17

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

1-[2,4-bis(1,1-diethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine (PubChem CID 87513211) has the molecular formula C21H47NO5P2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[2,4-bis(1,1-diethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine.

Molecular Properties

Compound Name1-[2,4-bis(1,1-diethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine
PubChem CID87513211
Molecular FormulaC21H47NO5P2
Molecular Weight455.56 g/mol
Exact Mass455.29
IUPAC Name1-[2,4-bis(1,1-diethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine
SMILESCCOC(C)(OCC)PC(C)C(C)(OC(N)CC)C(C)PC(C)(OCC)OCC
InChIInChI=1S/C21H47NO5P2/c1-11-18(22)27-19(8,16(6)28-20(9,23-12-2)24-13-3)17(7)29-21(10,25-14-4)26-15-5/h16-18,28-29H,11-15,22H2,1-10H3
InChIKeyRLLNBLXWCSJQRS-UHFFFAOYSA-N
XLogP5.08
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.08
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-diethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine?
The IUPAC name of 1-[2,4-bis(1,1-diethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine (CID 87513211) is 1-[2,4-bis(1,1-diethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine.
What is the SMILES notation for 1-[2,4-bis(1,1-diethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine?
The canonical SMILES for 1-[2,4-bis(1,1-diethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine is CCOC(C)(OCC)PC(C)C(C)(OC(N)CC)C(C)PC(C)(OCC)OCC.
What is the InChIKey of 1-[2,4-bis(1,1-diethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine?
The InChIKey is RLLNBLXWCSJQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H47NO5P2/c1-11-18(22)27-19(8,16(6)28-20(9,23-12-2)24-13-3)17(7)29-21(10,25-14-4)26-15-5/h16-18,28-29H,11-15,22H2,1-10H3.
What are the key properties of 1-[2,4-bis(1,1-diethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine?
1-[2,4-bis(1,1-diethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine has a molecular weight of 455.56 g/mol, XLogP of 5.08, 17 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-diethoxyethylphosphanyl)-3-methylpentan-3-yl]oxypropan-1-amine is sourced from PubChem (CID 87513211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).