2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine

C12H19NO2S — CID 105017402

IUPAC2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
SMILESCCC(C)C(N)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H19NO2S/c1-4-9(2)12(13)10-6-5-7-11(8-10)16(3,14)15/h5-9,12H,4,13H2,1-3H3
InChIKeyCOWUJMZSZZDQCW-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.14
Rot. Bonds4

About 2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine

2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine (PubChem CID 105017402) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
PubChem CID105017402
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
SMILESCCC(C)C(N)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H19NO2S/c1-4-9(2)12(13)10-6-5-7-11(8-10)16(3,14)15/h5-9,12H,4,13H2,1-3H3
InChIKeyCOWUJMZSZZDQCW-UHFFFAOYSA-N
XLogP2.14
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
(1R)-2-methyl-1-(3-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344134
(1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217927
(1R)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
CID 171198410
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
2-methoxy-1-(3-methylsulfonylphenyl)ethanamine
CID 112693329
(2R)-2-amino-2-(3-methylsulfonylphenyl)ethanol;hydrochloride
CID 127264657
N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)pentan-1-amine
CID 115846387
(3,5-dimethylcyclohexyl)-(3-methylsulfonylphenyl)methanamine
CID 104988816
N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 115782739
(1R)-1-[3-(3-methylsulfonylphenyl)phenyl]ethanamine
CID 171383542
1-(3-ethoxyphenyl)-2-methylbutan-1-amine
CID 79444348

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine?
The IUPAC name of 2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine (CID 105017402) is 2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine.
What is the SMILES notation for 2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine?
The canonical SMILES for 2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine is CCC(C)C(N)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine?
The InChIKey is COWUJMZSZZDQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-4-9(2)12(13)10-6-5-7-11(8-10)16(3,14)15/h5-9,12H,4,13H2,1-3H3.
What are the key properties of 2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine?
2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine has a molecular weight of 241.36 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine is sourced from PubChem (CID 105017402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).