(2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol

C26H31NO2S — CID 7988330

IUPAC(2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
SMILESCSc1ccc(CN(C)C[C@@H](O)CO[C@@H](c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H31NO2S/c1-20-9-13-23(14-10-20)26(22-7-5-4-6-8-22)29-19-24(28)18-27(2)17-21-11-15-25(30-3)16-12-21/h4-16,24,26,28H,17-19H2,1-3H3/t24-,26+/m1/s1
InChIKeyNXDKGKAEGNEFPJ-RSXGOPAZSA-N
MW421.61 g/mol
LogP5.32
Rot. Bonds10

About (2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol

(2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol (PubChem CID 7988330) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is (2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
PubChem CID7988330
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Name(2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
SMILESCSc1ccc(CN(C)C[C@@H](O)CO[C@@H](c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H31NO2S/c1-20-9-13-23(14-10-20)26(22-7-5-4-6-8-22)29-19-24(28)18-27(2)17-21-11-15-25(30-3)16-12-21/h4-16,24,26,28H,17-19H2,1-3H3/t24-,26+/m1/s1
InChIKeyNXDKGKAEGNEFPJ-RSXGOPAZSA-N
XLogP5.32
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol with MolForge

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Related Compounds

1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol
CID 42909807
(2R)-1-benzhydryloxy-3-(diethylamino)propan-2-ol
CID 2327359
(2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 7934702
(2S)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]-3-[(R)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 7872448
3-[methyl-[(4-methylphenyl)methyl]amino]-1-phenylpropan-1-ol
CID 62612269
2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol
CID 115250928
2-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-phenylacetamide
CID 110879948
1-[benzyl(methyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 117067141
1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol
CID 110194014
1-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46007561
4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile
CID 51160351
1-methyl-4-[phenyl(propoxy)methyl]benzene
CID 54382280

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol?
The IUPAC name of (2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol (CID 7988330) is (2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol is CSc1ccc(CN(C)C[C@@H](O)CO[C@@H](c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol?
The InChIKey is NXDKGKAEGNEFPJ-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H31NO2S/c1-20-9-13-23(14-10-20)26(22-7-5-4-6-8-22)29-19-24(28)18-27(2)17-21-11-15-25(30-3)16-12-21/h4-16,24,26,28H,17-19H2,1-3H3/t24-,26+/m1/s1.
What are the key properties of (2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol?
(2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol has a molecular weight of 421.61 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol is sourced from PubChem (CID 7988330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).