N,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine

C13H21NO2S — CID 117037756

IUPACN,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine
SMILESCNCC(C(C)C)S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C13H21NO2S/c1-10(2)13(9-14-4)17(15,16)12-7-5-6-11(3)8-12/h5-8,10,13-14H,9H2,1-4H3
InChIKeyGOWUNAQQHQHOOA-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.01
Rot. Bonds5

About N,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine

N,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine (PubChem CID 117037756) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine.

Molecular Properties

Compound NameN,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine
PubChem CID117037756
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine
SMILESCNCC(C(C)C)S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C13H21NO2S/c1-10(2)13(9-14-4)17(15,16)12-7-5-6-11(3)8-12/h5-8,10,13-14H,9H2,1-4H3
InChIKeyGOWUNAQQHQHOOA-UHFFFAOYSA-N
XLogP2.01
TPSA46.17 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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(3-methylphenyl)sulfonylbutan-1-amine
CID 117037739
1-(methylamino)-3-(3-methylphenyl)sulfonylpropan-2-ol
CID 79022604
2-fluoro-2-(3-methylphenyl)sulfonylethanamine
CID 115030019
N-(2-chloropropyl)-3-methylbenzenesulfonamide
CID 65033837
2-(benzenesulfonyl)-N-tert-butyl-3-methylbutan-1-amine
CID 106512287
N-[(3-methylphenyl)sulfonylmethyl]propan-2-amine
CID 117036397
3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine
CID 64675274
N,3-dimethyl-2-thiophen-2-ylsulfonylbutan-1-amine
CID 117037755
N,3-dimethylbenzenesulfonamide;ethane
CID 143402177
2-(3-methylphenyl)sulfonylbutan-1-amine
CID 64696626
sodium 3-methylbenzenesulfonate
CID 23684709
N-(2-cyanopropyl)-3-methylbenzenesulfonamide
CID 62651128

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine?
The IUPAC name of N,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine (CID 117037756) is N,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine.
What is the SMILES notation for N,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine?
The canonical SMILES for N,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine is CNCC(C(C)C)S(=O)(=O)c1cccc(C)c1.
What is the InChIKey of N,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine?
The InChIKey is GOWUNAQQHQHOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10(2)13(9-14-4)17(15,16)12-7-5-6-11(3)8-12/h5-8,10,13-14H,9H2,1-4H3.
What are the key properties of N,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine?
N,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-(3-methylphenyl)sulfonylbutan-1-amine is sourced from PubChem (CID 117037756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).