1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol

C24H25Cl2NOS — CID 54141885

IUPAC1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol
SMILESCNCC(C)(O)C(c1ccccc1)c1ccc(SCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H25Cl2NOS/c1-24(28,16-27-2)23(17-6-4-3-5-7-17)18-9-12-21(13-10-18)29-15-19-8-11-20(25)14-22(19)26/h3-14,23,27-28H,15-16H2,1-2H3
InChIKeyOBQZZMRJHZKBAG-UHFFFAOYSA-N
MW446.44 g/mol
LogP6.39
Rot. Bonds8

About 1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol

1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol (PubChem CID 54141885) has the molecular formula C24H25Cl2NOS and a molecular weight of 446.44 g/mol. Its IUPAC name is 1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol
PubChem CID54141885
Molecular FormulaC24H25Cl2NOS
Molecular Weight446.44 g/mol
Exact Mass445.10
IUPAC Name1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol
SMILESCNCC(C)(O)C(c1ccccc1)c1ccc(SCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H25Cl2NOS/c1-24(28,16-27-2)23(17-6-4-3-5-7-17)18-9-12-21(13-10-18)29-15-19-8-11-20(25)14-22(19)26/h3-14,23,27-28H,15-16H2,1-2H3
InChIKeyOBQZZMRJHZKBAG-UHFFFAOYSA-N
XLogP6.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol with MolForge

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Related Compounds

2-methyl-3-(methylamino)-1-phenyl-1-(4-phenylsulfanylphenyl)propan-2-ol
CID 20573564
3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine
CID 54172269
[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]methanol
CID 113371994
3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol
CID 54178531
bicyclo[2.2.0]hexa-1(4),2,5-triene;2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methylamino)butan-2-ol
CID 20573171
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(methylamino)-1-(4-phenylphenyl)propan-2-ol
CID 20573347
2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-N-methylpropan-1-amine
CID 79442168
[2-(2,4-dichlorophenyl)-1-phenylethyl]hydrazine
CID 105199352
1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 103050220
1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene
CID 4295592
1-(2,4-dichlorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 66039611
3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol
CID 20572988

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol?
The IUPAC name of 1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol (CID 54141885) is 1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol.
What is the SMILES notation for 1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol?
The canonical SMILES for 1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol is CNCC(C)(O)C(c1ccccc1)c1ccc(SCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol?
The InChIKey is OBQZZMRJHZKBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NOS/c1-24(28,16-27-2)23(17-6-4-3-5-7-17)18-9-12-21(13-10-18)29-15-19-8-11-20(25)14-22(19)26/h3-14,23,27-28H,15-16H2,1-2H3.
What are the key properties of 1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol?
1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol has a molecular weight of 446.44 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol is sourced from PubChem (CID 54141885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).