(2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine

C20H27ClNO3P — CID 11153658

IUPAC(2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine
SMILESCCOP(=O)(CN(Cc1ccccc1)C[C@H](Cl)c1ccccc1)OCC
InChIInChI=1S/C20H27ClNO3P/c1-3-24-26(23,25-4-2)17-22(15-18-11-7-5-8-12-18)16-20(21)19-13-9-6-10-14-19/h5-14,20H,3-4,15-17H2,1-2H3/t20-/m0/s1
InChIKeyWRDCSMDTWNVATI-FQEVSTJZSA-N
MW395.87 g/mol
LogP5.69
Rot. Bonds11

About (2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine

(2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine (PubChem CID 11153658) has the molecular formula C20H27ClNO3P and a molecular weight of 395.87 g/mol. Its IUPAC name is (2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine.

Molecular Properties

Compound Name(2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine
PubChem CID11153658
Molecular FormulaC20H27ClNO3P
Molecular Weight395.87 g/mol
Exact Mass395.14
IUPAC Name(2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine
SMILESCCOP(=O)(CN(Cc1ccccc1)C[C@H](Cl)c1ccccc1)OCC
InChIInChI=1S/C20H27ClNO3P/c1-3-24-26(23,25-4-2)17-22(15-18-11-7-5-8-12-18)16-20(21)19-13-9-6-10-14-19/h5-14,20H,3-4,15-17H2,1-2H3/t20-/m0/s1
InChIKeyWRDCSMDTWNVATI-FQEVSTJZSA-N
XLogP5.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.87
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine?
The IUPAC name of (2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine (CID 11153658) is (2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine.
What is the SMILES notation for (2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine?
The canonical SMILES for (2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine is CCOP(=O)(CN(Cc1ccccc1)C[C@H](Cl)c1ccccc1)OCC.
What is the InChIKey of (2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine?
The InChIKey is WRDCSMDTWNVATI-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27ClNO3P/c1-3-24-26(23,25-4-2)17-22(15-18-11-7-5-8-12-18)16-20(21)19-13-9-6-10-14-19/h5-14,20H,3-4,15-17H2,1-2H3/t20-/m0/s1.
What are the key properties of (2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine?
(2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine has a molecular weight of 395.87 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine is sourced from PubChem (CID 11153658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).