3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline

C18H23NOS — CID 79127297

IUPAC3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline
SMILESCc1cc(C)cc(OCCCSc2cccc(N)c2C)c1
InChIInChI=1S/C18H23NOS/c1-13-10-14(2)12-16(11-13)20-8-5-9-21-18-7-4-6-17(19)15(18)3/h4,6-7,10-12H,5,8-9,19H2,1-3H3
InChIKeyCXKYBEKQDDGCAO-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.76
Rot. Bonds6

About 3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline

3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline (PubChem CID 79127297) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline.

Molecular Properties

Compound Name3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline
PubChem CID79127297
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC Name3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline
SMILESCc1cc(C)cc(OCCCSc2cccc(N)c2C)c1
InChIInChI=1S/C18H23NOS/c1-13-10-14(2)12-16(11-13)20-8-5-9-21-18-7-4-6-17(19)15(18)3/h4,6-7,10-12H,5,8-9,19H2,1-3H3
InChIKeyCXKYBEKQDDGCAO-UHFFFAOYSA-N
XLogP4.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.76
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-(3,5-dimethylphenoxy)propylsulfanyl]aniline
CID 79525145
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
CID 43249013
3-dodecylsulfanyl-2-methylaniline
CID 79128711
5-[3-(3,5-dimethylphenoxy)propylsulfanyl]pyridin-2-amine
CID 43301959
4-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243241
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243
2-methyl-6-[2-(3-methylphenoxy)ethylsulfanyl]aniline
CID 79147343
3-[2-(ethylamino)ethylsulfanyl]-2-methylaniline
CID 79144114
4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol
CID 79355067
5-methyl-2-(2-phenoxyethylsulfanyl)aniline
CID 43302590
5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline
CID 82097173
2-[2-(3,5-dimethylphenoxy)ethoxy]-5-methylaniline
CID 39371047

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline?
The IUPAC name of 3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline (CID 79127297) is 3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline.
What is the SMILES notation for 3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline?
The canonical SMILES for 3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline is Cc1cc(C)cc(OCCCSc2cccc(N)c2C)c1.
What is the InChIKey of 3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline?
The InChIKey is CXKYBEKQDDGCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-13-10-14(2)12-16(11-13)20-8-5-9-21-18-7-4-6-17(19)15(18)3/h4,6-7,10-12H,5,8-9,19H2,1-3H3.
What are the key properties of 3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline?
3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline has a molecular weight of 301.46 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline is sourced from PubChem (CID 79127297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).