3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine

C18H21Cl2NS — CID 54172269

IUPAC3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine
SMILESCNCC(C)Cc1ccc(SCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H21Cl2NS/c1-13(11-21-2)9-14-3-7-17(8-4-14)22-12-15-5-6-16(19)10-18(15)20/h3-8,10,13,21H,9,11-12H2,1-2H3
InChIKeyOVVTWWPRZATSOG-UHFFFAOYSA-N
MW354.35 g/mol
LogP5.68
Rot. Bonds7

About 3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine

3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine (PubChem CID 54172269) has the molecular formula C18H21Cl2NS and a molecular weight of 354.35 g/mol. Its IUPAC name is 3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine
PubChem CID54172269
Molecular FormulaC18H21Cl2NS
Molecular Weight354.35 g/mol
Exact Mass353.08
IUPAC Name3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine
SMILESCNCC(C)Cc1ccc(SCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H21Cl2NS/c1-13(11-21-2)9-14-3-7-17(8-4-14)22-12-15-5-6-16(19)10-18(15)20/h3-8,10,13,21H,9,11-12H2,1-2H3
InChIKeyOVVTWWPRZATSOG-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.35
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]methanol
CID 113371994
3-(2,5-dichlorophenyl)-N,2-dimethylpropan-1-amine
CID 64664114
3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol
CID 20572988
3-amino-1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methylpropan-1-ol
CID 54178531
2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-N-methylpropan-1-amine
CID 79442168
1-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-2-methyl-3-(methylamino)-1-phenylpropan-2-ol
CID 54141885
[4-[3-(2,4-dichlorophenyl)-2-methylpropyl]phenyl]methanol
CID 142816012
N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 114859726
1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 103050220
1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586741
2-[(2,4-dichlorophenyl)methyl]-N-methylpentan-1-amine
CID 62529520
1-(2,4-dichlorophenyl)-3-(4-ethylphenyl)-N-methylpropan-2-amine
CID 63412977

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine?
The IUPAC name of 3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine (CID 54172269) is 3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine is CNCC(C)Cc1ccc(SCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine?
The InChIKey is OVVTWWPRZATSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NS/c1-13(11-21-2)9-14-3-7-17(8-4-14)22-12-15-5-6-16(19)10-18(15)20/h3-8,10,13,21H,9,11-12H2,1-2H3.
What are the key properties of 3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine?
3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine has a molecular weight of 354.35 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]-N,2-dimethylpropan-1-amine is sourced from PubChem (CID 54172269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).