4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline

C17H20ClNOS — CID 79128599

IUPAC4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
SMILESCc1ccc(OCCCSc2cc(N)ccc2Cl)cc1C
InChIInChI=1S/C17H20ClNOS/c1-12-4-6-15(10-13(12)2)20-8-3-9-21-17-11-14(19)5-7-16(17)18/h4-7,10-11H,3,8-9,19H2,1-2H3
InChIKeyVTFBUXNJWGSQOJ-UHFFFAOYSA-N
MW321.87 g/mol
LogP5.10
Rot. Bonds6

About 4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline

4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline (PubChem CID 79128599) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is 4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
PubChem CID79128599
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
SMILESCc1ccc(OCCCSc2cc(N)ccc2Cl)cc1C
InChIInChI=1S/C17H20ClNOS/c1-12-4-6-15(10-13(12)2)20-8-3-9-21-17-11-14(19)5-7-16(17)18/h4-7,10-11H,3,8-9,19H2,1-2H3
InChIKeyVTFBUXNJWGSQOJ-UHFFFAOYSA-N
XLogP5.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.87
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-(3-phenoxypropylsulfanyl)aniline
CID 79133546
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
CID 43249013
3-(3-methoxypropylsulfanyl)-4-methylaniline
CID 63857550
4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline
CID 43366280
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 154700996
1-[3-(3,4-dimethylphenoxy)propylsulfanyl]propan-2-amine
CID 66218981
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 39063504
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline
CID 79134444
3-(4-methoxybutylsulfanyl)-4-methylaniline
CID 104647868

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline?
The IUPAC name of 4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline (CID 79128599) is 4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline?
The canonical SMILES for 4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline is Cc1ccc(OCCCSc2cc(N)ccc2Cl)cc1C.
What is the InChIKey of 4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline?
The InChIKey is VTFBUXNJWGSQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c1-12-4-6-15(10-13(12)2)20-8-3-9-21-17-11-14(19)5-7-16(17)18/h4-7,10-11H,3,8-9,19H2,1-2H3.
What are the key properties of 4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline?
4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline has a molecular weight of 321.87 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline is sourced from PubChem (CID 79128599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).