4-[1-(2-methylpropylsulfanyl)ethyl]aniline

C12H19NS — CID 61262045

IUPAC4-[1-(2-methylpropylsulfanyl)ethyl]aniline
SMILESCC(C)CSC(C)c1ccc(N)cc1
InChIInChI=1S/C12H19NS/c1-9(2)8-14-10(3)11-4-6-12(13)7-5-11/h4-7,9-10H,8,13H2,1-3H3
InChIKeyHENQZSXWTYCFCX-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.72
Rot. Bonds4

About 4-[1-(2-methylpropylsulfanyl)ethyl]aniline

4-[1-(2-methylpropylsulfanyl)ethyl]aniline (PubChem CID 61262045) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 4-[1-(2-methylpropylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name4-[1-(2-methylpropylsulfanyl)ethyl]aniline
PubChem CID61262045
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name4-[1-(2-methylpropylsulfanyl)ethyl]aniline
SMILESCC(C)CSC(C)c1ccc(N)cc1
InChIInChI=1S/C12H19NS/c1-9(2)8-14-10(3)11-4-6-12(13)7-5-11/h4-7,9-10H,8,13H2,1-3H3
InChIKeyHENQZSXWTYCFCX-UHFFFAOYSA-N
XLogP3.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-2-(2-methylpropylsulfanyl)ethanol
CID 62264389
4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline
CID 107748694
4-[2-(2-methylpropylsulfanyl)ethyl]aniline
CID 43519820
4-docosan-2-ylaniline
CID 22757336
benzene-1,4-diamine;butane
CID 67434753
4-[1-(2-chlorophenyl)sulfanylethyl]aniline
CID 61263538
2-fluoro-4-(2-methylpropylsulfanyl)aniline
CID 79140638
1-(4-aminophenyl)-5-methylhexan-1-ol
CID 106695506
4-[1-[4-[1-[4-[1-(4-aminophenyl)butyl]phenyl]pentyl]phenyl]butyl]aniline
CID 22919933
4-[3-methyl-1-(methylamino)butyl]aniline
CID 116951997
4-(1-fluoro-2-methylpropyl)aniline
CID 83855607
4-[(3R,4R)-4-(4-aminophenyl)hexan-3-yl]aniline
CID 6990315

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylpropylsulfanyl)ethyl]aniline?
The IUPAC name of 4-[1-(2-methylpropylsulfanyl)ethyl]aniline (CID 61262045) is 4-[1-(2-methylpropylsulfanyl)ethyl]aniline.
What is the SMILES notation for 4-[1-(2-methylpropylsulfanyl)ethyl]aniline?
The canonical SMILES for 4-[1-(2-methylpropylsulfanyl)ethyl]aniline is CC(C)CSC(C)c1ccc(N)cc1.
What is the InChIKey of 4-[1-(2-methylpropylsulfanyl)ethyl]aniline?
The InChIKey is HENQZSXWTYCFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-9(2)8-14-10(3)11-4-6-12(13)7-5-11/h4-7,9-10H,8,13H2,1-3H3.
What are the key properties of 4-[1-(2-methylpropylsulfanyl)ethyl]aniline?
4-[1-(2-methylpropylsulfanyl)ethyl]aniline has a molecular weight of 209.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylpropylsulfanyl)ethyl]aniline is sourced from PubChem (CID 61262045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).