1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine

C16H27NO2S — CID 115821094

IUPAC1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C16H27NO2S/c1-16(2,3)14-10-7-6-9-13(14)15(17-4)11-8-12-20(5,18)19/h6-7,9-10,15,17H,8,11-12H2,1-5H3
InChIKeySJICYBYDGLLZDO-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.07
Rot. Bonds6

About 1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine

1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine (PubChem CID 115821094) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
PubChem CID115821094
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C16H27NO2S/c1-16(2,3)14-10-7-6-9-13(14)15(17-4)11-8-12-20(5,18)19/h6-7,9-10,15,17H,8,11-12H2,1-5H3
InChIKeySJICYBYDGLLZDO-UHFFFAOYSA-N
XLogP3.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine
CID 104986270
N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine
CID 63192498
[4-methylsulfonyl-1-[2-(trifluoromethyl)phenyl]butyl]hydrazine
CID 105290966
1-(2-tert-butylphenyl)-N-methyl-3-phenylpropan-1-amine
CID 115794483
1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114019233
N-methyl-4-methylsulfonyl-1-thiophen-2-ylbutan-1-amine
CID 63192027
N-methyl-1-(2-methylquinolin-4-yl)-4-methylsulfonylbutan-1-amine
CID 105112992
N-methyl-4-methylsulfonyl-1-pyridin-4-ylbutan-1-amine
CID 63192032
1-(1-benzofuran-2-yl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 63192280
1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114026984
N,2-dimethyl-5-methylsulfonyl-1-phenylpentan-1-amine
CID 104845309
1-(2-tert-butylphenyl)-N-propylpentan-1-amine
CID 115832932

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine (CID 115821094) is 1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine is CNC(CCCS(C)(=O)=O)c1ccccc1C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The InChIKey is SJICYBYDGLLZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-16(2,3)14-10-7-6-9-13(14)15(17-4)11-8-12-20(5,18)19/h6-7,9-10,15,17H,8,11-12H2,1-5H3.
What are the key properties of 1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 115821094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).