N,N-bis[1-(1,1-diethoxyethylphosphanyl)ethyl]-1-propan-2-yloxyethanamine

C21H47NO5P2 — CID 87357050

IUPACN,N-bis[1-(1,1-diethoxyethylphosphanyl)ethyl]-1-propan-2-yloxyethanamine
SMILESCCOC(C)(OCC)PC(C)N(C(C)OC(C)C)C(C)PC(C)(OCC)OCC
InChIInChI=1S/C21H47NO5P2/c1-12-23-20(10,24-13-2)28-18(8)22(17(7)27-16(5)6)19(9)29-21(11,25-14-3)26-15-4/h16-19,28-29H,12-15H2,1-11H3
InChIKeyNFNQCXOBXKXEEQ-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.60
Rot. Bonds17

About N,N-bis[1-(1,1-diethoxyethylphosphanyl)ethyl]-1-propan-2-yloxyethanamine

N,N-bis[1-(1,1-diethoxyethylphosphanyl)ethyl]-1-propan-2-yloxyethanamine (PubChem CID 87357050) has the molecular formula C21H47NO5P2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N,N-bis[1-(1,1-diethoxyethylphosphanyl)ethyl]-1-propan-2-yloxyethanamine.

Molecular Properties

Compound NameN,N-bis[1-(1,1-diethoxyethylphosphanyl)ethyl]-1-propan-2-yloxyethanamine
PubChem CID87357050
Molecular FormulaC21H47NO5P2
Molecular Weight455.56 g/mol
Exact Mass455.29
IUPAC NameN,N-bis[1-(1,1-diethoxyethylphosphanyl)ethyl]-1-propan-2-yloxyethanamine
SMILESCCOC(C)(OCC)PC(C)N(C(C)OC(C)C)C(C)PC(C)(OCC)OCC
InChIInChI=1S/C21H47NO5P2/c1-12-23-20(10,24-13-2)28-18(8)22(17(7)27-16(5)6)19(9)29-21(11,25-14-3)26-15-4/h16-19,28-29H,12-15H2,1-11H3
InChIKeyNFNQCXOBXKXEEQ-UHFFFAOYSA-N
XLogP5.60
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
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-diethoxyethylphosphanyl)ethyl]-1-propan-2-yloxyethanamine?
The IUPAC name of N,N-bis[1-(1,1-diethoxyethylphosphanyl)ethyl]-1-propan-2-yloxyethanamine (CID 87357050) is N,N-bis[1-(1,1-diethoxyethylphosphanyl)ethyl]-1-propan-2-yloxyethanamine.
What is the SMILES notation for N,N-bis[1-(1,1-diethoxyethylphosphanyl)ethyl]-1-propan-2-yloxyethanamine?
The canonical SMILES for N,N-bis[1-(1,1-diethoxyethylphosphanyl)ethyl]-1-propan-2-yloxyethanamine is CCOC(C)(OCC)PC(C)N(C(C)OC(C)C)C(C)PC(C)(OCC)OCC.
What is the InChIKey of N,N-bis[1-(1,1-diethoxyethylphosphanyl)ethyl]-1-propan-2-yloxyethanamine?
The InChIKey is NFNQCXOBXKXEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H47NO5P2/c1-12-23-20(10,24-13-2)28-18(8)22(17(7)27-16(5)6)19(9)29-21(11,25-14-3)26-15-4/h16-19,28-29H,12-15H2,1-11H3.
What are the key properties of N,N-bis[1-(1,1-diethoxyethylphosphanyl)ethyl]-1-propan-2-yloxyethanamine?
N,N-bis[1-(1,1-diethoxyethylphosphanyl)ethyl]-1-propan-2-yloxyethanamine has a molecular weight of 455.56 g/mol, XLogP of 5.60, 17 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-diethoxyethylphosphanyl)ethyl]-1-propan-2-yloxyethanamine is sourced from PubChem (CID 87357050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).