(1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine

C12H19ClNO3P — CID 74762983

IUPAC(1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine
SMILESCCOP(=O)(OCC)[C@@](C)(N)c1ccc(Cl)cc1
InChIInChI=1S/C12H19ClNO3P/c1-4-16-18(15,17-5-2)12(3,14)10-6-8-11(13)9-7-10/h6-9H,4-5,14H2,1-3H3/t12-/m1/s1
InChIKeyJENGRUDJFDOFGB-GFCCVEGCSA-N
MW291.72 g/mol
LogP3.74
Rot. Bonds6

About (1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine

(1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine (PubChem CID 74762983) has the molecular formula C12H19ClNO3P and a molecular weight of 291.72 g/mol. Its IUPAC name is (1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine.

Molecular Properties

Compound Name(1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine
PubChem CID74762983
Molecular FormulaC12H19ClNO3P
Molecular Weight291.72 g/mol
Exact Mass291.08
IUPAC Name(1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine
SMILESCCOP(=O)(OCC)[C@@](C)(N)c1ccc(Cl)cc1
InChIInChI=1S/C12H19ClNO3P/c1-4-16-18(15,17-5-2)12(3,14)10-6-8-11(13)9-7-10/h6-9H,4-5,14H2,1-3H3/t12-/m1/s1
InChIKeyJENGRUDJFDOFGB-GFCCVEGCSA-N
XLogP3.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.72
LogP ≤ 53.74
H-Bond Donors ≤ 51
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 (1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine?
The IUPAC name of (1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine (CID 74762983) is (1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine.
What is the SMILES notation for (1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine?
The canonical SMILES for (1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine is CCOP(=O)(OCC)[C@@](C)(N)c1ccc(Cl)cc1.
What is the InChIKey of (1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine?
The InChIKey is JENGRUDJFDOFGB-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H19ClNO3P/c1-4-16-18(15,17-5-2)12(3,14)10-6-8-11(13)9-7-10/h6-9H,4-5,14H2,1-3H3/t12-/m1/s1.
What are the key properties of (1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine?
(1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine has a molecular weight of 291.72 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine is sourced from PubChem (CID 74762983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).