4-[3-(2-methylbutylsulfanyl)propyl]aniline

C14H23NS — CID 107754753

IUPAC4-[3-(2-methylbutylsulfanyl)propyl]aniline
SMILESCCC(C)CSCCCc1ccc(N)cc1
InChIInChI=1S/C14H23NS/c1-3-12(2)11-16-10-4-5-13-6-8-14(15)9-7-13/h6-9,12H,3-5,10-11,15H2,1-2H3
InChIKeyXLMHGUFACDCYBU-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.98
Rot. Bonds7

About 4-[3-(2-methylbutylsulfanyl)propyl]aniline

4-[3-(2-methylbutylsulfanyl)propyl]aniline (PubChem CID 107754753) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 4-[3-(2-methylbutylsulfanyl)propyl]aniline.

Molecular Properties

Compound Name4-[3-(2-methylbutylsulfanyl)propyl]aniline
PubChem CID107754753
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name4-[3-(2-methylbutylsulfanyl)propyl]aniline
SMILESCCC(C)CSCCCc1ccc(N)cc1
InChIInChI=1S/C14H23NS/c1-3-12(2)11-16-10-4-5-13-6-8-14(15)9-7-13/h6-9,12H,3-5,10-11,15H2,1-2H3
InChIKeyXLMHGUFACDCYBU-UHFFFAOYSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-methylbutylsulfanyl)ethyl]aniline
CID 107748838
3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol
CID 66102649
4-[2-(2-methylpropylsulfanyl)ethyl]aniline
CID 43519820
4-[2-(2-methylbutylsulfanyl)ethoxy]aniline
CID 107748817
3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal
CID 143562665
4-[3-[ethyl(2-methylbutyl)amino]propyl]aniline
CID 115342218
4-hexadecylaniline
CID 571906
4-dodecylaniline;nonadecane
CID 155059812
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
4-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]propyl]aniline
CID 112660972
4-[1-[4-[14-[4-[1-(4-aminophenyl)ethyl]phenyl]tetradecyl]phenyl]ethyl]aniline
CID 22920015
4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline
CID 22919409

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylbutylsulfanyl)propyl]aniline?
The IUPAC name of 4-[3-(2-methylbutylsulfanyl)propyl]aniline (CID 107754753) is 4-[3-(2-methylbutylsulfanyl)propyl]aniline.
What is the SMILES notation for 4-[3-(2-methylbutylsulfanyl)propyl]aniline?
The canonical SMILES for 4-[3-(2-methylbutylsulfanyl)propyl]aniline is CCC(C)CSCCCc1ccc(N)cc1.
What is the InChIKey of 4-[3-(2-methylbutylsulfanyl)propyl]aniline?
The InChIKey is XLMHGUFACDCYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-3-12(2)11-16-10-4-5-13-6-8-14(15)9-7-13/h6-9,12H,3-5,10-11,15H2,1-2H3.
What are the key properties of 4-[3-(2-methylbutylsulfanyl)propyl]aniline?
4-[3-(2-methylbutylsulfanyl)propyl]aniline has a molecular weight of 237.41 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylbutylsulfanyl)propyl]aniline is sourced from PubChem (CID 107754753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).