1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol

C28H36N2O2S — CID 19823566

IUPAC1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
SMILESCSc1ccccc1OCC(O)CNC(C)(C)CN(C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H36N2O2S/c1-28(2,29-19-24(31)20-32-25-17-11-12-18-26(25)33-4)21-30(3)27(22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-18,24,27,29,31H,19-21H2,1-4H3
InChIKeyJUWJNWBWJDZATQ-UHFFFAOYSA-N
MW464.68 g/mol
LogP5.24
Rot. Bonds12

About 1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol

1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol (PubChem CID 19823566) has the molecular formula C28H36N2O2S and a molecular weight of 464.68 g/mol. Its IUPAC name is 1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
PubChem CID19823566
Molecular FormulaC28H36N2O2S
Molecular Weight464.68 g/mol
Exact Mass464.25
IUPAC Name1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
SMILESCSc1ccccc1OCC(O)CNC(C)(C)CN(C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H36N2O2S/c1-28(2,29-19-24(31)20-32-25-17-11-12-18-26(25)33-4)21-30(3)27(22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-18,24,27,29,31H,19-21H2,1-4H3
InChIKeyJUWJNWBWJDZATQ-UHFFFAOYSA-N
XLogP5.24
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2R)-1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 18646864
2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 19823508
1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 19823513
1-[[1-[2,2-diphenylethyl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-propoxyphenoxy)propan-2-ol
CID 19823550
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
CID 12619640
1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
CID 63647463
N-benzhydryl-2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-N,2-dimethylpropanamide;hydrochloride
CID 67865663
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]-2-methylpropan-1-ol
CID 13104426
(2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol
CID 163312320
1-[(2-methyl-1-phenylpropan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 22640874
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
1-(tert-butylamino)-3-(2,3-difluorophenoxy)propan-2-ol
CID 115476114

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol?
The IUPAC name of 1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol (CID 19823566) is 1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol?
The canonical SMILES for 1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol is CSc1ccccc1OCC(O)CNC(C)(C)CN(C)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol?
The InChIKey is JUWJNWBWJDZATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2S/c1-28(2,29-19-24(31)20-32-25-17-11-12-18-26(25)33-4)21-30(3)27(22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-18,24,27,29,31H,19-21H2,1-4H3.
What are the key properties of 1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol?
1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol has a molecular weight of 464.68 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol is sourced from PubChem (CID 19823566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).