3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine

C12H19NO2S — CID 117037739

IUPAC3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine
SMILESCc1cccc(S(=O)(=O)C(CN)C(C)C)c1
InChIInChI=1S/C12H19NO2S/c1-9(2)12(8-13)16(14,15)11-6-4-5-10(3)7-11/h4-7,9,12H,8,13H2,1-3H3
InChIKeyAYUNWTBEDBVSSU-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.75
Rot. Bonds4

About 3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine

3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine (PubChem CID 117037739) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine
PubChem CID117037739
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine
SMILESCc1cccc(S(=O)(=O)C(CN)C(C)C)c1
InChIInChI=1S/C12H19NO2S/c1-9(2)12(8-13)16(14,15)11-6-4-5-10(3)7-11/h4-7,9,12H,8,13H2,1-3H3
InChIKeyAYUNWTBEDBVSSU-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine
CID 117037756
2-fluoro-2-(3-methylphenyl)sulfonylethanamine
CID 115030019
2-(3-methylphenyl)sulfonylbutan-1-amine
CID 64696626
3-methylbenzenesulfonamide
CID 69347063
3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine
CID 64675274
3-(3-methylphenyl)sulfonyl-2-phenylpropan-1-amine
CID 64698276
N-[(3-methylphenyl)sulfonylmethyl]propan-2-amine
CID 117036397
N-(1-bromopropan-2-yl)-3-methylbenzenesulfonamide
CID 114294358
(2S)-2-(3-methylphenyl)-2-(4-methylphenyl)sulfonylethanamine
CID 9161851
(3-methylphenyl)sulfonylazanide
CID 158627668
(E)-3-fluoro-2-[(3-methylphenyl)sulfonylmethyl]prop-2-en-1-amine
CID 170972349
N-(2-aminoethyl)-3-methylbenzenesulfonamide;hydrochloride
CID 119960152

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine?
The IUPAC name of 3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine (CID 117037739) is 3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine.
What is the SMILES notation for 3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine?
The canonical SMILES for 3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine is Cc1cccc(S(=O)(=O)C(CN)C(C)C)c1.
What is the InChIKey of 3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine?
The InChIKey is AYUNWTBEDBVSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9(2)12(8-13)16(14,15)11-6-4-5-10(3)7-11/h4-7,9,12H,8,13H2,1-3H3.
What are the key properties of 3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine?
3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine has a molecular weight of 241.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine is sourced from PubChem (CID 117037739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).