N,N-bis[1-(1,1-diethoxypropylphosphanyl)ethyl]-1-methoxyethanamine

C21H47NO5P2 — CID 87357379

IUPACN,N-bis[1-(1,1-diethoxypropylphosphanyl)ethyl]-1-methoxyethanamine
SMILESCCOC(CC)(OCC)PC(C)N(C(C)OC)C(C)PC(CC)(OCC)OCC
InChIInChI=1S/C21H47NO5P2/c1-11-20(24-13-3,25-14-4)28-18(8)22(17(7)23-10)19(9)29-21(12-2,26-15-5)27-16-6/h17-19,28-29H,11-16H2,1-10H3
InChIKeyQOACJGNJUUEUIK-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.60
Rot. Bonds18

About N,N-bis[1-(1,1-diethoxypropylphosphanyl)ethyl]-1-methoxyethanamine

N,N-bis[1-(1,1-diethoxypropylphosphanyl)ethyl]-1-methoxyethanamine (PubChem CID 87357379) has the molecular formula C21H47NO5P2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N,N-bis[1-(1,1-diethoxypropylphosphanyl)ethyl]-1-methoxyethanamine.

Molecular Properties

Compound NameN,N-bis[1-(1,1-diethoxypropylphosphanyl)ethyl]-1-methoxyethanamine
PubChem CID87357379
Molecular FormulaC21H47NO5P2
Molecular Weight455.56 g/mol
Exact Mass455.29
IUPAC NameN,N-bis[1-(1,1-diethoxypropylphosphanyl)ethyl]-1-methoxyethanamine
SMILESCCOC(CC)(OCC)PC(C)N(C(C)OC)C(C)PC(CC)(OCC)OCC
InChIInChI=1S/C21H47NO5P2/c1-11-20(24-13-3,25-14-4)28-18(8)22(17(7)23-10)19(9)29-21(12-2,26-15-5)27-16-6/h17-19,28-29H,11-16H2,1-10H3
InChIKeyQOACJGNJUUEUIK-UHFFFAOYSA-N
XLogP5.60
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.60
H-Bond Donors ≤ 50
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 N,N-bis[1-(1,1-diethoxypropylphosphanyl)ethyl]-1-methoxyethanamine?
The IUPAC name of N,N-bis[1-(1,1-diethoxypropylphosphanyl)ethyl]-1-methoxyethanamine (CID 87357379) is N,N-bis[1-(1,1-diethoxypropylphosphanyl)ethyl]-1-methoxyethanamine.
What is the SMILES notation for N,N-bis[1-(1,1-diethoxypropylphosphanyl)ethyl]-1-methoxyethanamine?
The canonical SMILES for N,N-bis[1-(1,1-diethoxypropylphosphanyl)ethyl]-1-methoxyethanamine is CCOC(CC)(OCC)PC(C)N(C(C)OC)C(C)PC(CC)(OCC)OCC.
What is the InChIKey of N,N-bis[1-(1,1-diethoxypropylphosphanyl)ethyl]-1-methoxyethanamine?
The InChIKey is QOACJGNJUUEUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H47NO5P2/c1-11-20(24-13-3,25-14-4)28-18(8)22(17(7)23-10)19(9)29-21(12-2,26-15-5)27-16-6/h17-19,28-29H,11-16H2,1-10H3.
What are the key properties of N,N-bis[1-(1,1-diethoxypropylphosphanyl)ethyl]-1-methoxyethanamine?
N,N-bis[1-(1,1-diethoxypropylphosphanyl)ethyl]-1-methoxyethanamine has a molecular weight of 455.56 g/mol, XLogP of 5.60, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[1-(1,1-diethoxypropylphosphanyl)ethyl]-1-methoxyethanamine is sourced from PubChem (CID 87357379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).