3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol

C17H19Cl2NOS — CID 54178531

IUPAC3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol
SMILESCC(CN)C(O)c1ccc(SCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H19Cl2NOS/c1-11(9-20)17(21)12-3-6-15(7-4-12)22-10-13-2-5-14(18)8-16(13)19/h2-8,11,17,21H,9-10,20H2,1H3
InChIKeyPADQZGHJQUZIIZ-UHFFFAOYSA-N
MW356.32 g/mol
LogP4.91
Rot. Bonds6

About 3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol

3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol (PubChem CID 54178531) has the molecular formula C17H19Cl2NOS and a molecular weight of 356.32 g/mol. Its IUPAC name is 3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol
PubChem CID54178531
Molecular FormulaC17H19Cl2NOS
Molecular Weight356.32 g/mol
Exact Mass355.06
IUPAC Name3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol
SMILESCC(CN)C(O)c1ccc(SCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H19Cl2NOS/c1-11(9-20)17(21)12-3-6-15(7-4-12)22-10-13-2-5-14(18)8-16(13)19/h2-8,11,17,21H,9-10,20H2,1H3
InChIKeyPADQZGHJQUZIIZ-UHFFFAOYSA-N
XLogP4.91
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]methanol
CID 113371994
3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine
CID 54172269
3-amino-1-(4-bromo-3-chlorophenyl)-2-methylpropan-1-ol
CID 81308238
1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol
CID 54141885
N-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide
CID 119582608
2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine
CID 116519604
4-amino-1-(2,4-dichlorophenyl)-3-methylbutan-2-one
CID 116564374
[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 114859715
1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 103050220
(1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol
CID 122579159
2-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299550
2-(2,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 63414213

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol?
The IUPAC name of 3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol (CID 54178531) is 3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol is CC(CN)C(O)c1ccc(SCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol?
The InChIKey is PADQZGHJQUZIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NOS/c1-11(9-20)17(21)12-3-6-15(7-4-12)22-10-13-2-5-14(18)8-16(13)19/h2-8,11,17,21H,9-10,20H2,1H3.
What are the key properties of 3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol?
3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol has a molecular weight of 356.32 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 54178531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).