N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine

C13H21NO2S — CID 113422160

IUPACN-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine
SMILESCNC(Cc1cccc(C)c1)C(C)S(C)(=O)=O
InChIInChI=1S/C13H21NO2S/c1-10-6-5-7-12(8-10)9-13(14-3)11(2)17(4,15)16/h5-8,11,13-14H,9H2,1-4H3
InChIKeyLGASPTGGOMUAMF-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.56
Rot. Bonds5

About N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine

N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine (PubChem CID 113422160) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound NameN-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine
PubChem CID113422160
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine
SMILESCNC(Cc1cccc(C)c1)C(C)S(C)(=O)=O
InChIInChI=1S/C13H21NO2S/c1-10-6-5-7-12(8-10)9-13(14-3)11(2)17(4,15)16/h5-8,11,13-14H,9H2,1-4H3
InChIKeyLGASPTGGOMUAMF-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine
CID 113422166
1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine
CID 104519964
1,1-difluoro-N-methyl-3-(3-methylphenyl)propan-2-amine
CID 103759785
N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine
CID 64675441
4,4,4-trifluoro-N-methyl-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine
CID 103311694
N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine
CID 64675645
formamide;1-methyl-3-(2-methylpropyl)benzene
CID 170631476
N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine
CID 64674454
N-methyl-2-[(3-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine
CID 63195920
N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine
CID 64658400
1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine
CID 104519960
3-methyl-4-(3-methylphenyl)butan-2-ol
CID 22157927

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine?
The IUPAC name of N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine (CID 113422160) is N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine?
The canonical SMILES for N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine is CNC(Cc1cccc(C)c1)C(C)S(C)(=O)=O.
What is the InChIKey of N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine?
The InChIKey is LGASPTGGOMUAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10-6-5-7-12(8-10)9-13(14-3)11(2)17(4,15)16/h5-8,11,13-14H,9H2,1-4H3.
What are the key properties of N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine?
N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine has a molecular weight of 255.38 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 113422160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).