N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine

C13H19Cl2NS — CID 113493904

IUPACN-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNC(C)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H19Cl2NS/c1-9(17-3)6-7-16-10(2)12-8-11(14)4-5-13(12)15/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyUUQAURDJVOXOMW-UHFFFAOYSA-N
MW292.28 g/mol
LogP4.79
Rot. Bonds6

About N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine

N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine (PubChem CID 113493904) has the molecular formula C13H19Cl2NS and a molecular weight of 292.28 g/mol. Its IUPAC name is N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
PubChem CID113493904
Molecular FormulaC13H19Cl2NS
Molecular Weight292.28 g/mol
Exact Mass291.06
IUPAC NameN-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNC(C)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H19Cl2NS/c1-9(17-3)6-7-16-10(2)12-8-11(14)4-5-13(12)15/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyUUQAURDJVOXOMW-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 63983384
N-[1-(2,5-dichlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 63463879
N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 113261034
N-[1-(2,5-dichlorophenyl)ethyl]-3-ethoxypropan-1-amine
CID 43196158
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine
CID 115716103
N-[1-(2,4-dichlorophenyl)ethyl]-2-methylsulfanylpropan-1-amine
CID 115760939
(2S)-1-[1-(2,5-dichlorophenyl)ethylamino]propan-2-ol
CID 103906527
(2R)-1-[[(1S)-1-(2,5-dichlorophenyl)ethyl]amino]propan-2-ol
CID 93082097
N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 103924762
N-(2-butoxyethyl)-1-(2,5-dichlorophenyl)ethanamine
CID 61169291
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine
CID 115716050
1-(2,5-dichlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanamine
CID 65230546

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine (CID 113493904) is N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine is CSC(C)CCNC(C)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is UUQAURDJVOXOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NS/c1-9(17-3)6-7-16-10(2)12-8-11(14)4-5-13(12)15/h4-5,8-10,16H,6-7H2,1-3H3.
What are the key properties of N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine?
N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 292.28 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 113493904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).