N-[[2,6-bis(4-chlorophenoxy)phenyl]-(diethylamino)phosphanyl]-N-ethylethanamine

C26H31Cl2N2O2P — CID 135219842

IUPACN-[[2,6-bis(4-chlorophenoxy)phenyl]-(diethylamino)phosphanyl]-N-ethylethanamine
SMILESCCN(CC)P(c1c(Oc2ccc(Cl)cc2)cccc1Oc1ccc(Cl)cc1)N(CC)CC
InChIInChI=1S/C26H31Cl2N2O2P/c1-5-29(6-2)33(30(7-3)8-4)26-24(31-22-16-12-20(27)13-17-22)10-9-11-25(26)32-23-18-14-21(28)15-19-23/h9-19H,5-8H2,1-4H3
InChIKeyMESURKKJOATKQH-UHFFFAOYSA-N
MW505.43 g/mol
LogP8.20
Rot. Bonds11

About N-[[2,6-bis(4-chlorophenoxy)phenyl]-(diethylamino)phosphanyl]-N-ethylethanamine

N-[[2,6-bis(4-chlorophenoxy)phenyl]-(diethylamino)phosphanyl]-N-ethylethanamine (PubChem CID 135219842) has the molecular formula C26H31Cl2N2O2P and a molecular weight of 505.43 g/mol. Its IUPAC name is N-[[2,6-bis(4-chlorophenoxy)phenyl]-(diethylamino)phosphanyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[2,6-bis(4-chlorophenoxy)phenyl]-(diethylamino)phosphanyl]-N-ethylethanamine
PubChem CID135219842
Molecular FormulaC26H31Cl2N2O2P
Molecular Weight505.43 g/mol
Exact Mass504.15
IUPAC NameN-[[2,6-bis(4-chlorophenoxy)phenyl]-(diethylamino)phosphanyl]-N-ethylethanamine
SMILESCCN(CC)P(c1c(Oc2ccc(Cl)cc2)cccc1Oc1ccc(Cl)cc1)N(CC)CC
InChIInChI=1S/C26H31Cl2N2O2P/c1-5-29(6-2)33(30(7-3)8-4)26-24(31-22-16-12-20(27)13-17-22)10-9-11-25(26)32-23-18-14-21(28)15-19-23/h9-19H,5-8H2,1-4H3
InChIKeyMESURKKJOATKQH-UHFFFAOYSA-N
XLogP8.20
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.43
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2,6-bis(4-chlorophenoxy)phenyl]-(diethylamino)phosphanyl]-N-ethylethanamine?
The IUPAC name of N-[[2,6-bis(4-chlorophenoxy)phenyl]-(diethylamino)phosphanyl]-N-ethylethanamine (CID 135219842) is N-[[2,6-bis(4-chlorophenoxy)phenyl]-(diethylamino)phosphanyl]-N-ethylethanamine.
What is the SMILES notation for N-[[2,6-bis(4-chlorophenoxy)phenyl]-(diethylamino)phosphanyl]-N-ethylethanamine?
The canonical SMILES for N-[[2,6-bis(4-chlorophenoxy)phenyl]-(diethylamino)phosphanyl]-N-ethylethanamine is CCN(CC)P(c1c(Oc2ccc(Cl)cc2)cccc1Oc1ccc(Cl)cc1)N(CC)CC.
What is the InChIKey of N-[[2,6-bis(4-chlorophenoxy)phenyl]-(diethylamino)phosphanyl]-N-ethylethanamine?
The InChIKey is MESURKKJOATKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N2O2P/c1-5-29(6-2)33(30(7-3)8-4)26-24(31-22-16-12-20(27)13-17-22)10-9-11-25(26)32-23-18-14-21(28)15-19-23/h9-19H,5-8H2,1-4H3.
What are the key properties of N-[[2,6-bis(4-chlorophenoxy)phenyl]-(diethylamino)phosphanyl]-N-ethylethanamine?
N-[[2,6-bis(4-chlorophenoxy)phenyl]-(diethylamino)phosphanyl]-N-ethylethanamine has a molecular weight of 505.43 g/mol, XLogP of 8.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-bis(4-chlorophenoxy)phenyl]-(diethylamino)phosphanyl]-N-ethylethanamine is sourced from PubChem (CID 135219842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).