2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline

C15H15Cl2NS — CID 43096870

IUPAC2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
SMILESCSc1ccc(C(C)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C15H15Cl2NS/c1-10(11-6-8-12(19-2)9-7-11)18-14-5-3-4-13(16)15(14)17/h3-10,18H,1-2H3
InChIKeyCNQLAVUSTYZZPJ-UHFFFAOYSA-N
MW312.27 g/mol
LogP5.89
Rot. Bonds4

About 2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline

2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline (PubChem CID 43096870) has the molecular formula C15H15Cl2NS and a molecular weight of 312.27 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline.

Molecular Properties

Compound Name2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
PubChem CID43096870
Molecular FormulaC15H15Cl2NS
Molecular Weight312.27 g/mol
Exact Mass311.03
IUPAC Name2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
SMILESCSc1ccc(C(C)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C15H15Cl2NS/c1-10(11-6-8-12(19-2)9-7-11)18-14-5-3-4-13(16)15(14)17/h3-10,18H,1-2H3
InChIKeyCNQLAVUSTYZZPJ-UHFFFAOYSA-N
XLogP5.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.27
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 107629620
N-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline
CID 63421765
2-N,2-N-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine
CID 43726515
3-chloro-2-fluoro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43085619
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline
CID 43106297
2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid
CID 43737282
2-N,2-N-dimethyl-3-N-[1-(4-methylsulfanylphenyl)ethyl]pyridine-2,3-diamine
CID 43707765
1-(4-methylsulfanylphenyl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 43433903
N-[1-(4-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 43107996
2,3-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]aniline
CID 43439175
3-chloro-N-[1-(4-iodophenyl)ethyl]-2-methylaniline
CID 43758590
3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline
CID 43772875

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The IUPAC name of 2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline (CID 43096870) is 2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline.
What is the SMILES notation for 2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The canonical SMILES for 2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline is CSc1ccc(C(C)Nc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of 2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The InChIKey is CNQLAVUSTYZZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NS/c1-10(11-6-8-12(19-2)9-7-11)18-14-5-3-4-13(16)15(14)17/h3-10,18H,1-2H3.
What are the key properties of 2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline has a molecular weight of 312.27 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline is sourced from PubChem (CID 43096870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).