N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine

C13H21NO2S — CID 63192498

IUPACN-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1ccccc1C
InChIInChI=1S/C13H21NO2S/c1-11-7-4-5-8-12(11)13(14-2)9-6-10-17(3,15)16/h4-5,7-8,13-14H,6,9-10H2,1-3H3
InChIKeyBQPMHNIFKYICTR-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.08
Rot. Bonds6

About N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine

N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine (PubChem CID 63192498) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound NameN-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine
PubChem CID63192498
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1ccccc1C
InChIInChI=1S/C13H21NO2S/c1-11-7-4-5-8-12(11)13(14-2)9-6-10-17(3,15)16/h4-5,7-8,13-14H,6,9-10H2,1-3H3
InChIKeyBQPMHNIFKYICTR-UHFFFAOYSA-N
XLogP2.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 115821094
1-(2-fluoro-3-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 115848387
N-methyl-1-(2-methylquinolin-4-yl)-4-methylsulfonylbutan-1-amine
CID 105112992
1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114019233
1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 115820292
[1-(2-fluoro-3-methylphenyl)-4-methylsulfonylbutyl]hydrazine
CID 105290996
N-methyl-4-methylsulfonyl-1-thiophen-2-ylbutan-1-amine
CID 63192027
1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820969
N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81375092
1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114330389
1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 63192134
N-methyl-1-(2-methylphenyl)pent-4-yn-1-amine
CID 63657700

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine?
The IUPAC name of N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine (CID 63192498) is N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine?
The canonical SMILES for N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine is CNC(CCCS(C)(=O)=O)c1ccccc1C.
What is the InChIKey of N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine?
The InChIKey is BQPMHNIFKYICTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-11-7-4-5-8-12(11)13(14-2)9-6-10-17(3,15)16/h4-5,7-8,13-14H,6,9-10H2,1-3H3.
What are the key properties of N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine?
N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 63192498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).