(2S,3R)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylmorpholine

C20H33NO — CID 70599727

IUPAC(2S,3R)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylmorpholine
SMILESCC(Cc1ccc(C(C)(C)C)cc1)C[C@@H]1OCC(C)N[C@@H]1C
InChIInChI=1S/C20H33NO/c1-14(12-19-16(3)21-15(2)13-22-19)11-17-7-9-18(10-8-17)20(4,5)6/h7-10,14-16,19,21H,11-13H2,1-6H3/t14?,15?,16-,19+/m1/s1
InChIKeyXOQIGCGOZBEIRB-FCJNSDPXSA-N
MW303.49 g/mol
LogP4.32
Rot. Bonds4

About (2S,3R)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylmorpholine

(2S,3R)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylmorpholine (PubChem CID 70599727) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is (2S,3R)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylmorpholine.

Molecular Properties

Compound Name(2S,3R)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylmorpholine
PubChem CID70599727
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name(2S,3R)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylmorpholine
SMILESCC(Cc1ccc(C(C)(C)C)cc1)C[C@@H]1OCC(C)N[C@@H]1C
InChIInChI=1S/C20H33NO/c1-14(12-19-16(3)21-15(2)13-22-19)11-17-7-9-18(10-8-17)20(4,5)6/h7-10,14-16,19,21H,11-13H2,1-6H3/t14?,15?,16-,19+/m1/s1
InChIKeyXOQIGCGOZBEIRB-FCJNSDPXSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-4-(2-methylbutyl)benzene;ethane
CID 156874515
5-(4-tert-butylphenyl)-N,4-dimethylpentan-2-amine
CID 64719182
1-tert-butyl-4-(2,4,5,5-tetramethylhexyl)benzene
CID 57303246
5-(4-tert-butylphenyl)-4-methylpentan-2-ol
CID 64719679
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-methylpiperazine
CID 13251981
(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-diethylmorpholine
CID 70415741
1-(4-tert-butylphenyl)-3-cyclobutylpropan-2-amine
CID 103168467
(2S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2-methyl-6-methylidenemorpholine
CID 163798698
2-(4-tert-butylphenyl)-1-(oxan-3-yl)ethanamine
CID 65331958
(4S,6R)-N-[1-(4-tert-butylphenyl)propan-2-yl]-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-amine
CID 18654010
1-tert-butyl-4-(2,2-diethoxyethyl)benzene
CID 119030887
2-(4-tert-butylphenyl)-1-cyclohexylethanamine
CID 63411930

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylmorpholine?
The IUPAC name of (2S,3R)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylmorpholine (CID 70599727) is (2S,3R)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylmorpholine.
What is the SMILES notation for (2S,3R)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylmorpholine?
The canonical SMILES for (2S,3R)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylmorpholine is CC(Cc1ccc(C(C)(C)C)cc1)C[C@@H]1OCC(C)N[C@@H]1C.
What is the InChIKey of (2S,3R)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylmorpholine?
The InChIKey is XOQIGCGOZBEIRB-FCJNSDPXSA-N. The full InChI is InChI=1S/C20H33NO/c1-14(12-19-16(3)21-15(2)13-22-19)11-17-7-9-18(10-8-17)20(4,5)6/h7-10,14-16,19,21H,11-13H2,1-6H3/t14?,15?,16-,19+/m1/s1.
What are the key properties of (2S,3R)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylmorpholine?
(2S,3R)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylmorpholine has a molecular weight of 303.49 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylmorpholine is sourced from PubChem (CID 70599727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).