N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine

C13H20ClNS — CID 115899225

IUPACN-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNS/c1-4-13(9-16-3)15-10(2)11-5-7-12(14)8-6-11/h5-8,10,13,15H,4,9H2,1-3H3
InChIKeyKZQMFGRLZLTLTG-UHFFFAOYSA-N
MW257.83 g/mol
LogP4.13
Rot. Bonds6

About N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine

N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine (PubChem CID 115899225) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine
PubChem CID115899225
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNS/c1-4-13(9-16-3)15-10(2)11-5-7-12(14)8-6-11/h5-8,10,13,15H,4,9H2,1-3H3
InChIKeyKZQMFGRLZLTLTG-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol
CID 28723516
N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine
CID 81352734
N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-3-amine
CID 81352954
1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine
CID 113350304
1-(4-chlorophenyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81352929
N-[1-(4-chlorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine
CID 115725719
2-[1-(4-chlorophenyl)ethylamino]propane-1,3-diol
CID 65315422
N-[1-(4-chlorophenyl)ethyl]-2,6-dimethylheptan-4-amine
CID 43111783
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-methylpentan-2-amine
CID 81352829
1-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]propan-2-amine
CID 113261798
N-[1-(4-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 43107996
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(4-ethoxyphenyl)ethanamine
CID 81356975

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine (CID 115899225) is N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine is CCC(CSC)NC(C)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine?
The InChIKey is KZQMFGRLZLTLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-4-13(9-16-3)15-10(2)11-5-7-12(14)8-6-11/h5-8,10,13,15H,4,9H2,1-3H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine?
N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine has a molecular weight of 257.83 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115899225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).