1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine

C13H20ClNS — CID 62691555

IUPAC1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine
SMILESCCCNC(CSC)Cc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNS/c1-3-7-15-13(10-16-2)9-11-5-4-6-12(14)8-11/h4-6,8,13,15H,3,7,9-10H2,1-2H3
InChIKeyCUUPCYFENIGZEK-UHFFFAOYSA-N
MW257.83 g/mol
LogP3.61
Rot. Bonds7

About 1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine

1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine (PubChem CID 62691555) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine
PubChem CID62691555
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine
SMILESCCCNC(CSC)Cc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNS/c1-3-7-15-13(10-16-2)9-11-5-4-6-12(14)8-11/h4-6,8,13,15H,3,7,9-10H2,1-2H3
InChIKeyCUUPCYFENIGZEK-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine
CID 65136450
1-(3-chlorophenyl)-6-methyl-N-propylheptan-2-amine
CID 83162303
1-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-2-amine
CID 55187933
1-(3-methoxyphenyl)-3-methylsulfanyl-N-propylpropan-2-amine
CID 62693031
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-(3-chlorophenyl)-3-(1,3-dioxolan-2-yl)-N-propylpropan-2-amine
CID 103546384
1-(3-chlorophenyl)-5-methoxy-N-propylhexan-2-amine
CID 105085865
1-(3-chlorophenyl)-5-ethoxy-N-propylpentan-2-amine
CID 105086143
N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115900016

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine (CID 62691555) is 1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine is CCCNC(CSC)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine?
The InChIKey is CUUPCYFENIGZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-3-7-15-13(10-16-2)9-11-5-4-6-12(14)8-11/h4-6,8,13,15H,3,7,9-10H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine?
1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine has a molecular weight of 257.83 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine is sourced from PubChem (CID 62691555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).