4-(2-butoxyethylsulfanyl)-3-methylaniline

C13H21NOS — CID 61482896

IUPAC4-(2-butoxyethylsulfanyl)-3-methylaniline
SMILESCCCCOCCSc1ccc(N)cc1C
InChIInChI=1S/C13H21NOS/c1-3-4-7-15-8-9-16-13-6-5-12(14)10-11(13)2/h5-6,10H,3-4,7-9,14H2,1-2H3
InChIKeyXRLJIGZTNIOIDI-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.49
Rot. Bonds7

About 4-(2-butoxyethylsulfanyl)-3-methylaniline

4-(2-butoxyethylsulfanyl)-3-methylaniline (PubChem CID 61482896) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 4-(2-butoxyethylsulfanyl)-3-methylaniline.

Molecular Properties

Compound Name4-(2-butoxyethylsulfanyl)-3-methylaniline
PubChem CID61482896
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name4-(2-butoxyethylsulfanyl)-3-methylaniline
SMILESCCCCOCCSc1ccc(N)cc1C
InChIInChI=1S/C13H21NOS/c1-3-4-7-15-8-9-16-13-6-5-12(14)10-11(13)2/h5-6,10H,3-4,7-9,14H2,1-2H3
InChIKeyXRLJIGZTNIOIDI-UHFFFAOYSA-N
XLogP3.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.49
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

3-methoxy-4-(2-propoxyethylsulfanyl)aniline
CID 106453405
2-(2-butoxyethylsulfanyl)-4-ethoxyaniline
CID 79526708
2-(2-butoxyethylsulfanyl)-4-chloroaniline
CID 79528406
3-methyl-4-(4-methylpentylsulfanyl)aniline
CID 83158770
2-[2-(5-amino-2-methylphenyl)sulfanylethoxy]ethanol
CID 79140895
4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline
CID 43303136
4-(2-butoxyethylsulfonyl)-3-methylaniline
CID 81192649
1-(2-butoxyethylsulfanyl)-2-fluorobenzene
CID 78903276
4-butylsulfanyl-3-chloroaniline
CID 43305432
3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 54956414
3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 54956362
3-fluoro-4-pentylsulfanylaniline
CID 43303727

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyethylsulfanyl)-3-methylaniline?
The IUPAC name of 4-(2-butoxyethylsulfanyl)-3-methylaniline (CID 61482896) is 4-(2-butoxyethylsulfanyl)-3-methylaniline.
What is the SMILES notation for 4-(2-butoxyethylsulfanyl)-3-methylaniline?
The canonical SMILES for 4-(2-butoxyethylsulfanyl)-3-methylaniline is CCCCOCCSc1ccc(N)cc1C.
What is the InChIKey of 4-(2-butoxyethylsulfanyl)-3-methylaniline?
The InChIKey is XRLJIGZTNIOIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-3-4-7-15-8-9-16-13-6-5-12(14)10-11(13)2/h5-6,10H,3-4,7-9,14H2,1-2H3.
What are the key properties of 4-(2-butoxyethylsulfanyl)-3-methylaniline?
4-(2-butoxyethylsulfanyl)-3-methylaniline has a molecular weight of 239.38 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethylsulfanyl)-3-methylaniline is sourced from PubChem (CID 61482896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).