3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine

C13H21NO2S — CID 81197359

IUPAC3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine
SMILESCc1ccc(CS(=O)(=O)CC(C)CN)cc1C
InChIInChI=1S/C13H21NO2S/c1-10(7-14)8-17(15,16)9-13-5-4-11(2)12(3)6-13/h4-6,10H,7-9,14H2,1-3H3
InChIKeyYICUIJYKZNVUGG-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.81
Rot. Bonds5

About 3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine

3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine (PubChem CID 81197359) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine
PubChem CID81197359
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine
SMILESCc1ccc(CS(=O)(=O)CC(C)CN)cc1C
InChIInChI=1S/C13H21NO2S/c1-10(7-14)8-17(15,16)9-13-5-4-11(2)12(3)6-13/h4-6,10H,7-9,14H2,1-3H3
InChIKeyYICUIJYKZNVUGG-UHFFFAOYSA-N
XLogP1.81
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine
CID 64697371
3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81198026
3-[(3-amino-2-methylpropyl)sulfonylmethyl]phenol
CID 81196409
3-[(3-chlorophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202387
2-methyl-3-(pyridin-4-ylmethylsulfonyl)propan-1-amine
CID 81202392
4-[(3-amino-2-methylpropyl)sulfonylmethyl]benzamide
CID 81196401
1,2-dimethyl-4-(methylsulfonylmethyl)benzene
CID 89331302
[4-(2-methylbutylsulfonylmethyl)phenyl]methanamine
CID 107767146
3-ethylsulfonyl-2-methylpropan-1-amine
CID 64698202
5-(ethylsulfonylmethyl)-2-methylaniline
CID 117221652
1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid
CID 23619205
2-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]propan-1-amine
CID 81202080

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine?
The IUPAC name of 3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine (CID 81197359) is 3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine is Cc1ccc(CS(=O)(=O)CC(C)CN)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine?
The InChIKey is YICUIJYKZNVUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10(7-14)8-17(15,16)9-13-5-4-11(2)12(3)6-13/h4-6,10H,7-9,14H2,1-3H3.
What are the key properties of 3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine?
3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81197359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).