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

C17H21NOS — CID 43249013

IUPAC2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
SMILESCc1ccc(OCCCSc2ccccc2N)cc1C
InChIInChI=1S/C17H21NOS/c1-13-8-9-15(12-14(13)2)19-10-5-11-20-17-7-4-3-6-16(17)18/h3-4,6-9,12H,5,10-11,18H2,1-2H3
InChIKeyKCJLAJUECAFKTF-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.45
Rot. Bonds6

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

2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline (PubChem CID 43249013) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
PubChem CID43249013
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
SMILESCc1ccc(OCCCSc2ccccc2N)cc1C
InChIInChI=1S/C17H21NOS/c1-13-8-9-15(12-14(13)2)19-10-5-11-20-17-7-4-3-6-16(17)18/h3-4,6-9,12H,5,10-11,18H2,1-2H3
InChIKeyKCJLAJUECAFKTF-UHFFFAOYSA-N
XLogP4.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.45
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-(3,4-dimethylphenoxy)propylsulfanyl]aniline
CID 79128599
3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline
CID 79127297
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
1-[3-(3,4-dimethylphenoxy)propylsulfanyl]propan-2-amine
CID 66218981
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-[3-(2-methoxyphenoxy)propoxy]-1,2-dimethylbenzene
CID 2251577
2-methyl-4-(2-phenylsulfanylethoxy)aniline
CID 79211754
5-[4-(2-methoxyphenoxy)butoxy]-2-methylaniline
CID 82097295
1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene
CID 14404556
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
4-[10-(2-aminophenoxy)decoxy]-2-methylaniline
CID 146356223

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline?
The IUPAC name of 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline (CID 43249013) is 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline.
What is the SMILES notation for 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline?
The canonical SMILES for 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline is Cc1ccc(OCCCSc2ccccc2N)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline?
The InChIKey is KCJLAJUECAFKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-13-8-9-15(12-14(13)2)19-10-5-11-20-17-7-4-3-6-16(17)18/h3-4,6-9,12H,5,10-11,18H2,1-2H3.
What are the key properties of 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline?
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline has a molecular weight of 287.43 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline is sourced from PubChem (CID 43249013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).