(1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine

C21H29NO2Se — CID 101096407

IUPAC(1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine
SMILESCCO[C@@H](OC)[C@@H]([Se]c1ccccc1[C@@H](C)N(C)C)c1ccccc1
InChIInChI=1S/C21H29NO2Se/c1-6-24-21(23-5)20(17-12-8-7-9-13-17)25-19-15-11-10-14-18(19)16(2)22(3)4/h7-16,20-21H,6H2,1-5H3/t16-,20+,21-/m1/s1
InChIKeyJGFITEBBLVTOTD-TYCQWZJGSA-N
MW406.43 g/mol
LogP3.39
Rot. Bonds9

About (1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine

(1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine (PubChem CID 101096407) has the molecular formula C21H29NO2Se and a molecular weight of 406.43 g/mol. Its IUPAC name is (1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name(1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine
PubChem CID101096407
Molecular FormulaC21H29NO2Se
Molecular Weight406.43 g/mol
Exact Mass407.14
IUPAC Name(1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine
SMILESCCO[C@@H](OC)[C@@H]([Se]c1ccccc1[C@@H](C)N(C)C)c1ccccc1
InChIInChI=1S/C21H29NO2Se/c1-6-24-21(23-5)20(17-12-8-7-9-13-17)25-19-15-11-10-14-18(19)16(2)22(3)4/h7-16,20-21H,6H2,1-5H3/t16-,20+,21-/m1/s1
InChIKeyJGFITEBBLVTOTD-TYCQWZJGSA-N
XLogP3.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dioxan-5-yl)-N,N-dimethyl-1-phenylmethanamine;hydrochloride
CID 12369963
N,N,2-Trimethyl-alpha-phenyl-m-dioxane-5-methylamine
CID 12370021
1-(2-ethyl-1,3-dioxan-5-yl)-N,N-dimethyl-1-phenylmethanamine
CID 12370022
N,N-dimethyl-1-phenyl-1-(2-propan-2-yl-1,3-dioxan-5-yl)methanamine;hydrochloride
CID 12370024
1-(2-cyclohexyl-1,3-dioxan-5-yl)-N,N-dimethyl-1-phenylmethanamine;hydrochloride
CID 12370026
N,N-dimethyl-1-(2-methyl-1,3-dioxan-5-yl)-1-(4-methylphenyl)methanamine;hydrochloride
CID 12370031
1-(2-cyclopentyl-1,3-dioxan-5-yl)-N,N-dimethyl-1-phenylmethanamine
CID 90672815
(3S,5S)-2-benzyl-5-ethoxy-3-phenyl-1,2-oxazolidine
CID 100914315
(3S,5R)-2-benzyl-5-ethoxy-3-phenyl-1,2-oxazolidine
CID 100914316
trans-4-Benzyl-3-phenyl-morpholin-2-ol
CID 10516129
4-Benzyl-3-phenylmorpholin-2-ol
CID 15501116
N,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine
CID 66587526

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine?
The IUPAC name of (1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine (CID 101096407) is (1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine.
What is the SMILES notation for (1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine?
The canonical SMILES for (1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine is CCO[C@@H](OC)[C@@H]([Se]c1ccccc1[C@@H](C)N(C)C)c1ccccc1.
What is the InChIKey of (1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine?
The InChIKey is JGFITEBBLVTOTD-TYCQWZJGSA-N. The full InChI is InChI=1S/C21H29NO2Se/c1-6-24-21(23-5)20(17-12-8-7-9-13-17)25-19-15-11-10-14-18(19)16(2)22(3)4/h7-16,20-21H,6H2,1-5H3/t16-,20+,21-/m1/s1.
What are the key properties of (1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine?
(1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine has a molecular weight of 406.43 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-[(1S,2R)-2-ethoxy-2-methoxy-1-phenylethyl]selanylphenyl]-N,N-dimethylethanamine is sourced from PubChem (CID 101096407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).