1-tert-butylsulfanyl-3-(3,4-dichlorophenyl)-N-propylpropan-2-amine

C16H25Cl2NS — CID 65132522

IUPAC1-tert-butylsulfanyl-3-(3,4-dichlorophenyl)-N-propylpropan-2-amine
SMILESCCCNC(CSC(C)(C)C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H25Cl2NS/c1-5-8-19-13(11-20-16(2,3)4)9-12-6-7-14(17)15(18)10-12/h6-7,10,13,19H,5,8-9,11H2,1-4H3
InChIKeyPVFMVTYUJSIOGK-UHFFFAOYSA-N
MW334.36 g/mol
LogP5.44
Rot. Bonds7

About 1-tert-butylsulfanyl-3-(3,4-dichlorophenyl)-N-propylpropan-2-amine

1-tert-butylsulfanyl-3-(3,4-dichlorophenyl)-N-propylpropan-2-amine (PubChem CID 65132522) has the molecular formula C16H25Cl2NS and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-(3,4-dichlorophenyl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-(3,4-dichlorophenyl)-N-propylpropan-2-amine
PubChem CID65132522
Molecular FormulaC16H25Cl2NS
Molecular Weight334.36 g/mol
Exact Mass333.11
IUPAC Name1-tert-butylsulfanyl-3-(3,4-dichlorophenyl)-N-propylpropan-2-amine
SMILESCCCNC(CSC(C)(C)C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H25Cl2NS/c1-5-8-19-13(11-20-16(2,3)4)9-12-6-7-14(17)15(18)10-12/h6-7,10,13,19H,5,8-9,11H2,1-4H3
InChIKeyPVFMVTYUJSIOGK-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-tert-butylsulfanyl-3-(4-methylphenyl)-N-propylpropan-2-amine
CID 65133020
1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine
CID 105406268
1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine
CID 107308668
1-(4-chloro-3-fluorophenyl)-N-propyl-3-pyridin-4-ylpropan-2-amine
CID 107884650
1-(3,4-dichlorophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine
CID 107048898
1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine
CID 62691555
1-(3,4-dichlorophenyl)-N-ethyl-3-phenylsulfanylpropan-2-amine
CID 65143571
1-(4-tert-butylphenyl)-3-tert-butylsulfanyl-N-ethylpropan-2-amine
CID 65133115
N-[2-(3,4-dichlorophenyl)-1-phenylethyl]propan-1-amine
CID 63413061
[1-(3,4-dichlorophenyl)-3-propylsulfanylpropan-2-yl]hydrazine
CID 105225610
1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 107884664
5-(3,4-dichlorophenyl)-N-ethyl-4,4-dimethylpentan-2-amine
CID 64717640

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-(3,4-dichlorophenyl)-N-propylpropan-2-amine?
The IUPAC name of 1-tert-butylsulfanyl-3-(3,4-dichlorophenyl)-N-propylpropan-2-amine (CID 65132522) is 1-tert-butylsulfanyl-3-(3,4-dichlorophenyl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-tert-butylsulfanyl-3-(3,4-dichlorophenyl)-N-propylpropan-2-amine?
The canonical SMILES for 1-tert-butylsulfanyl-3-(3,4-dichlorophenyl)-N-propylpropan-2-amine is CCCNC(CSC(C)(C)C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-tert-butylsulfanyl-3-(3,4-dichlorophenyl)-N-propylpropan-2-amine?
The InChIKey is PVFMVTYUJSIOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl2NS/c1-5-8-19-13(11-20-16(2,3)4)9-12-6-7-14(17)15(18)10-12/h6-7,10,13,19H,5,8-9,11H2,1-4H3.
What are the key properties of 1-tert-butylsulfanyl-3-(3,4-dichlorophenyl)-N-propylpropan-2-amine?
1-tert-butylsulfanyl-3-(3,4-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-(3,4-dichlorophenyl)-N-propylpropan-2-amine is sourced from PubChem (CID 65132522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).