(2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol

C21H27F3N2O2 — CID 42147600

IUPAC(2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol
SMILESCN(C)C[C@H](O)COc1ccc(CN(C)Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H27F3N2O2/c1-25(2)14-18(27)15-28-19-10-8-16(9-11-19)12-26(3)13-17-6-4-5-7-20(17)21(22,23)24/h4-11,18,27H,12-15H2,1-3H3/t18-/m0/s1
InChIKeyNKOBIKYJICSBCM-SFHVURJKSA-N
MW396.45 g/mol
LogP3.64
Rot. Bonds9

About (2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol

(2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol (PubChem CID 42147600) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol
PubChem CID42147600
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC Name(2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol
SMILESCN(C)C[C@H](O)COc1ccc(CN(C)Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H27F3N2O2/c1-25(2)14-18(27)15-28-19-10-8-16(9-11-19)12-26(3)13-17-6-4-5-7-20(17)21(22,23)24/h4-11,18,27H,12-15H2,1-3H3/t18-/m0/s1
InChIKeyNKOBIKYJICSBCM-SFHVURJKSA-N
XLogP3.64
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 78845798
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
1-(4-fluorophenoxy)-3-[(2-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 110877418
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
(2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol
CID 26322303
1-[(4-fluorophenyl)methyl-methylamino]-3-(4-phenyldiazenylphenoxy)propan-2-ol
CID 175691841
(2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 26323939
(2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 42342616
(2S)-1-[[(2S)-2-hydroxypropyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 30982171
(2R)-1-(4-aminophenoxy)-3-(dimethylamino)propan-2-ol
CID 51863667
1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol
CID 78805399
4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 51160367

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol (CID 42147600) is (2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol is CN(C)C[C@H](O)COc1ccc(CN(C)Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol?
The InChIKey is NKOBIKYJICSBCM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c1-25(2)14-18(27)15-28-19-10-8-16(9-11-19)12-26(3)13-17-6-4-5-7-20(17)21(22,23)24/h4-11,18,27H,12-15H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol?
(2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol has a molecular weight of 396.45 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 42147600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).