3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine

C12H19NO2S — CID 64697371

IUPAC3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine
SMILESCc1ccc(S(=O)(=O)CC(C)CN)cc1C
InChIInChI=1S/C12H19NO2S/c1-9(7-13)8-16(14,15)12-5-4-10(2)11(3)6-12/h4-6,9H,7-8,13H2,1-3H3
InChIKeyFVZMNLIJYDBYDA-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.67
Rot. Bonds4

About 3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine

3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine (PubChem CID 64697371) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine
PubChem CID64697371
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine
SMILESCc1ccc(S(=O)(=O)CC(C)CN)cc1C
InChIInChI=1S/C12H19NO2S/c1-9(7-13)8-16(14,15)12-5-4-10(2)11(3)6-12/h4-6,9H,7-8,13H2,1-3H3
InChIKeyFVZMNLIJYDBYDA-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-N-methylpropan-2-amine
CID 64640027
3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81197359
3-(benzenesulfonyl)-2-methylpropan-1-amine
CID 64698178
3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine
CID 116853145
4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene
CID 65016650
4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene
CID 64757116
2-methyl-4-(2-methylpropylsulfonyl)aniline
CID 81182256
3-(4-fluoro-2-methylphenyl)sulfonyl-2-methylpropan-1-amine
CID 117036265
1,2-dimethyl-4-propan-2-ylsulfonylbenzene
CID 58551166
2-(3,4-dimethylphenyl)sulfonyl-1-pyridin-2-ylethanamine
CID 82359914
3-(4-methoxy-2-methylphenyl)sulfonyl-2-methylpropan-1-amine
CID 117036267
(3,4-dimethylphenyl)-ethyl-imino-oxo-λ6-sulfane
CID 125425039

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine (CID 64697371) is 3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine is Cc1ccc(S(=O)(=O)CC(C)CN)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine?
The InChIKey is FVZMNLIJYDBYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9(7-13)8-16(14,15)12-5-4-10(2)11(3)6-12/h4-6,9H,7-8,13H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine?
3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine has a molecular weight of 241.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine is sourced from PubChem (CID 64697371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).