3-methyl-1-(4-methylsulfonylphenyl)but-2-en-1-amine

C12H17NO2S — CID 105004743

IUPAC3-methyl-1-(4-methylsulfonylphenyl)but-2-en-1-amine
SMILESCC(C)=CC(N)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO2S/c1-9(2)8-12(13)10-4-6-11(7-5-10)16(3,14)15/h4-8,12H,13H2,1-3H3
InChIKeyBZDJYTRVTMCAJP-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.06
Rot. Bonds3

About 3-methyl-1-(4-methylsulfonylphenyl)but-2-en-1-amine

3-methyl-1-(4-methylsulfonylphenyl)but-2-en-1-amine (PubChem CID 105004743) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-methyl-1-(4-methylsulfonylphenyl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(4-methylsulfonylphenyl)but-2-en-1-amine
PubChem CID105004743
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-methyl-1-(4-methylsulfonylphenyl)but-2-en-1-amine
SMILESCC(C)=CC(N)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO2S/c1-9(2)8-12(13)10-4-6-11(7-5-10)16(3,14)15/h4-8,12H,13H2,1-3H3
InChIKeyBZDJYTRVTMCAJP-UHFFFAOYSA-N
XLogP2.06
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

amino-(4-methylsulfonylphenyl)methanol
CID 116939660
(2R)-2-amino-2-(4-methylsulfonylphenyl)ethanol;hydrochloride
CID 142503487
(1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride
CID 171217926
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429
1-bromo-1-(4-methylsulfonylphenyl)propan-2-one
CID 22943544
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
(4-fluorophenyl)-(4-methylsulfonylphenyl)methanamine
CID 24689230
(2S)-2-amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69143338
(2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid
CID 67747060
(1R,2S)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol
CID 12936087
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylsulfonylphenyl)but-2-en-1-amine?
The IUPAC name of 3-methyl-1-(4-methylsulfonylphenyl)but-2-en-1-amine (CID 105004743) is 3-methyl-1-(4-methylsulfonylphenyl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-1-(4-methylsulfonylphenyl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-1-(4-methylsulfonylphenyl)but-2-en-1-amine is CC(C)=CC(N)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-methyl-1-(4-methylsulfonylphenyl)but-2-en-1-amine?
The InChIKey is BZDJYTRVTMCAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9(2)8-12(13)10-4-6-11(7-5-10)16(3,14)15/h4-8,12H,13H2,1-3H3.
What are the key properties of 3-methyl-1-(4-methylsulfonylphenyl)but-2-en-1-amine?
3-methyl-1-(4-methylsulfonylphenyl)but-2-en-1-amine has a molecular weight of 239.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylsulfonylphenyl)but-2-en-1-amine is sourced from PubChem (CID 105004743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).