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

C13H21NO2S — CID 116853145

IUPAC3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine
SMILESCc1ccc(S(=O)(=O)CC(C)(C)CN)cc1C
InChIInChI=1S/C13H21NO2S/c1-10-5-6-12(7-11(10)2)17(15,16)9-13(3,4)8-14/h5-7H,8-9,14H2,1-4H3
InChIKeyIUQUMMPWZCAJSH-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.06
Rot. Bonds4

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

3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine (PubChem CID 116853145) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine
PubChem CID116853145
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine
SMILESCc1ccc(S(=O)(=O)CC(C)(C)CN)cc1C
InChIInChI=1S/C13H21NO2S/c1-10-5-6-12(7-11(10)2)17(15,16)9-13(3,4)8-14/h5-7H,8-9,14H2,1-4H3
InChIKeyIUQUMMPWZCAJSH-UHFFFAOYSA-N
XLogP2.06
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.06
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
4-(3-amino-2,2-dimethylpropyl)sulfonylphenol
CID 115045071
3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine
CID 116853143
N-(1-amino-2-methylpropan-2-yl)-N,3,4-trimethylbenzenesulfonamide
CID 62008236
4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene
CID 65016650
4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene
CID 65004956
(3,4-dimethylphenyl)-ethyl-imino-oxo-λ6-sulfane
CID 125425039
2-(3,4-dimethylphenyl)sulfonyl-N-methylethanamine
CID 64640024
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 61124942
1-(3,4-dimethylphenyl)sulfonyl-N-methylpropan-2-amine
CID 64640027
N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 119653551
N-(3-amino-2,2-difluoropropyl)-3,4-dimethylbenzenesulfonamide
CID 114383921

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine (CID 116853145) is 3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine is Cc1ccc(S(=O)(=O)CC(C)(C)CN)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine?
The InChIKey is IUQUMMPWZCAJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10-5-6-12(7-11(10)2)17(15,16)9-13(3,4)8-14/h5-7H,8-9,14H2,1-4H3.
What are the key properties of 3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine?
3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 2.06, 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-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 116853145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).