(2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole

C23H41N4O5P — CID 174932119

IUPAC(2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole
SMILESCCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1.O=P(O)(O)O.c1cn[nH]n1
InChIInChI=1S/C21H35NO.C2H3N3.H3O4P/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22;1-2-4-5-3-1;1-5(2,3)4/h8-11,16-18H,7,12-15H2,1-6H3;1-2H,(H,3,4,5);(H3,1,2,3,4)/t16?,17-,18+;;
InChIKeyHILONXMLPPTXLO-BALQKLRMSA-N
MW484.58 g/mol
LogP3.54
Rot. Bonds6

About (2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole

(2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole (PubChem CID 174932119) has the molecular formula C23H41N4O5P and a molecular weight of 484.58 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole
PubChem CID174932119
Molecular FormulaC23H41N4O5P
Molecular Weight484.58 g/mol
Exact Mass484.28
IUPAC Name(2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole
SMILESCCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1.O=P(O)(O)O.c1cn[nH]n1
InChIInChI=1S/C21H35NO.C2H3N3.H3O4P/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22;1-2-4-5-3-1;1-5(2,3)4/h8-11,16-18H,7,12-15H2,1-6H3;1-2H,(H,3,4,5);(H3,1,2,3,4)/t16?,17-,18+;;
InChIKeyHILONXMLPPTXLO-BALQKLRMSA-N
XLogP3.54
TPSA131.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]phenyl]-triethylsilane
CID 13292181
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]propan-1-ol
CID 171381608
(2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine
CID 162641436
tert-butyl-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]phenoxy]-dimethylsilane
CID 18948836
2-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]phenoxy]propan-2-yl-methylsilane
CID 173376934
(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-diethylmorpholine
CID 70415741
2,6-dimethyl-4-[2-methyl-3-(4-phenoxyphenyl)propyl]morpholine
CID 14553897
4-[3-[4-(cyclohexylmethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine
CID 20502162
2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]prop-1-enyl]morpholine
CID 57278090
(2S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2-methyl-6-methylidenemorpholine
CID 163798698
2,6-dimethyl-4-[2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine
CID 19893186
2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enyl]morpholine
CID 57251316

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole?
The IUPAC name of (2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole (CID 174932119) is (2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole?
The canonical SMILES for (2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole is CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1.O=P(O)(O)O.c1cn[nH]n1.
What is the InChIKey of (2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole?
The InChIKey is HILONXMLPPTXLO-BALQKLRMSA-N. The full InChI is InChI=1S/C21H35NO.C2H3N3.H3O4P/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22;1-2-4-5-3-1;1-5(2,3)4/h8-11,16-18H,7,12-15H2,1-6H3;1-2H,(H,3,4,5);(H3,1,2,3,4)/t16?,17-,18+;;.
What are the key properties of (2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole?
(2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole has a molecular weight of 484.58 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole is sourced from PubChem (CID 174932119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).