1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine

C16H25Cl2NS — CID 107308668

IUPAC1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine
SMILESCCCNC(CSC(C)(C)C)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C16H25Cl2NS/c1-5-9-19-13(11-20-16(2,3)4)10-12-7-6-8-14(17)15(12)18/h6-8,13,19H,5,9-11H2,1-4H3
InChIKeyWGEBPIUEAJGXOD-UHFFFAOYSA-N
MW334.36 g/mol
LogP5.44
Rot. Bonds7

About 1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine

1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine (PubChem CID 107308668) has the molecular formula C16H25Cl2NS and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine
PubChem CID107308668
Molecular FormulaC16H25Cl2NS
Molecular Weight334.36 g/mol
Exact Mass333.11
IUPAC Name1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine
SMILESCCCNC(CSC(C)(C)C)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C16H25Cl2NS/c1-5-9-19-13(11-20-16(2,3)4)10-12-7-6-8-14(17)15(12)18/h6-8,13,19H,5,9-11H2,1-4H3
InChIKeyWGEBPIUEAJGXOD-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.36
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dichlorophenyl)-N-propylbutan-2-amine
CID 107308434
1-(2,3-dichlorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine
CID 107308478
1-(2,3-dichlorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 107308560
1-(2,3-dichlorophenyl)-4-methyl-N-propylhexan-2-amine
CID 107312099
1-tert-butylsulfanyl-3-(3,4-dichlorophenyl)-N-propylpropan-2-amine
CID 65132522
1-(2,3-dichlorophenyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 107309194
3-(2,3-dichlorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
CID 107312354
1-(2,3-dichlorophenyl)-3-N,3-N,3-trimethyl-2-N-propylbutane-2,3-diamine
CID 107308776
1-(2,3-dichlorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine
CID 107309099
1-tert-butylsulfanyl-3-(4-methylphenyl)-N-propylpropan-2-amine
CID 65133020
2-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
CID 107309806
1-(2,3-dichlorophenyl)-3-(oxolan-3-yl)-N-propylpropan-2-amine
CID 107309012

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine?
The IUPAC name of 1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine (CID 107308668) is 1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine?
The canonical SMILES for 1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine is CCCNC(CSC(C)(C)C)Cc1cccc(Cl)c1Cl.
What is the InChIKey of 1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine?
The InChIKey is WGEBPIUEAJGXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl2NS/c1-5-9-19-13(11-20-16(2,3)4)10-12-7-6-8-14(17)15(12)18/h6-8,13,19H,5,9-11H2,1-4H3.
What are the key properties of 1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine?
1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine has a molecular weight of 334.36 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine is sourced from PubChem (CID 107308668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).