4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline

C17H20ClNOS — CID 79525145

IUPAC4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline
SMILESCc1cc(C)cc(OCCCSc2cc(Cl)ccc2N)c1
InChIInChI=1S/C17H20ClNOS/c1-12-8-13(2)10-15(9-12)20-6-3-7-21-17-11-14(18)4-5-16(17)19/h4-5,8-11H,3,6-7,19H2,1-2H3
InChIKeyBQIMZLQCUHXCMK-UHFFFAOYSA-N
MW321.87 g/mol
LogP5.10
Rot. Bonds6

About 4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline

4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline (PubChem CID 79525145) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is 4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline
PubChem CID79525145
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline
SMILESCc1cc(C)cc(OCCCSc2cc(Cl)ccc2N)c1
InChIInChI=1S/C17H20ClNOS/c1-12-8-13(2)10-15(9-12)20-6-3-7-21-17-11-14(18)4-5-16(17)19/h4-5,8-11H,3,6-7,19H2,1-2H3
InChIKeyBQIMZLQCUHXCMK-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-2-(3-methoxypropylsulfanyl)aniline
CID 79527904
4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline
CID 79528813
3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline
CID 79127297
4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
CID 79525137
2-(2-butoxyethylsulfanyl)-4-chloroaniline
CID 79528406
2-(3-methoxypropylsulfanyl)-4-methylaniline
CID 79142732
6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol
CID 107704002
4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79528650
5-[3-(3,5-dimethylphenoxy)propylsulfanyl]pyridin-2-amine
CID 43301959
4-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]aniline
CID 79527874
4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline
CID 43366280
4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
CID 79527953

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline (CID 79525145) is 4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline is Cc1cc(C)cc(OCCCSc2cc(Cl)ccc2N)c1.
What is the InChIKey of 4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline?
The InChIKey is BQIMZLQCUHXCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c1-12-8-13(2)10-15(9-12)20-6-3-7-21-17-11-14(18)4-5-16(17)19/h4-5,8-11H,3,6-7,19H2,1-2H3.
What are the key properties of 4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline?
4-chloro-2-[3-(3,5-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-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline is sourced from PubChem (CID 79525145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).