1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine

C16H26ClNS — CID 65136450

IUPAC1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine
SMILESCCCNC(CSC(C)CC)Cc1cccc(Cl)c1
InChIInChI=1S/C16H26ClNS/c1-4-9-18-16(12-19-13(3)5-2)11-14-7-6-8-15(17)10-14/h6-8,10,13,16,18H,4-5,9,11-12H2,1-3H3
InChIKeyCQADSEWFBCSDFO-UHFFFAOYSA-N
MW299.91 g/mol
LogP4.78
Rot. Bonds9

About 1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine

1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine (PubChem CID 65136450) has the molecular formula C16H26ClNS and a molecular weight of 299.91 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine
PubChem CID65136450
Molecular FormulaC16H26ClNS
Molecular Weight299.91 g/mol
Exact Mass299.15
IUPAC Name1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine
SMILESCCCNC(CSC(C)CC)Cc1cccc(Cl)c1
InChIInChI=1S/C16H26ClNS/c1-4-9-18-16(12-19-13(3)5-2)11-14-7-6-8-15(17)10-14/h6-8,10,13,16,18H,4-5,9,11-12H2,1-3H3
InChIKeyCQADSEWFBCSDFO-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.91
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine
CID 62691555
[1-butan-2-ylsulfanyl-3-(3-chlorophenyl)propan-2-yl]hydrazine
CID 105227316
1-butan-2-ylsulfanyl-3-phenyl-N-propylpropan-2-amine
CID 65136095
1-butan-2-ylsulfanyl-3-(4-propan-2-ylphenyl)-N-propylpropan-2-amine
CID 65141748
1-(3-chlorophenyl)-6-methyl-N-propylheptan-2-amine
CID 83162303
1-(3-chlorophenyl)-5-methoxy-N-propylhexan-2-amine
CID 105085865
1-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-2-amine
CID 55187933
1-(3-chlorophenyl)-4-methylidene-N-propylhexan-2-amine
CID 66046965
1-(3-chlorophenyl)-N-propylhex-5-yn-2-amine
CID 55247955
1-(3-chlorophenyl)-3-(2-methylphenyl)-N-propylpropan-2-amine
CID 60817944
1-(3-chlorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
CID 65128510
1-butan-2-ylsulfanyl-N-ethyl-3-phenylpropan-2-amine
CID 65135913

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine?
The IUPAC name of 1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine (CID 65136450) is 1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine is CCCNC(CSC(C)CC)Cc1cccc(Cl)c1.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine?
The InChIKey is CQADSEWFBCSDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNS/c1-4-9-18-16(12-19-13(3)5-2)11-14-7-6-8-15(17)10-14/h6-8,10,13,16,18H,4-5,9,11-12H2,1-3H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine?
1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine has a molecular weight of 299.91 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine is sourced from PubChem (CID 65136450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).