2-tert-butylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine

C16H27NO2S — CID 64645179

IUPAC2-tert-butylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine
SMILESCNC(CS(=O)(=O)C(C)(C)C)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H27NO2S/c1-12(2)13-7-9-14(10-8-13)15(17-6)11-20(18,19)16(3,4)5/h7-10,12,15,17H,11H2,1-6H3
InChIKeyBDRGZEFCNCWVDI-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.28
Rot. Bonds5

About 2-tert-butylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine

2-tert-butylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine (PubChem CID 64645179) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine.

Molecular Properties

Compound Name2-tert-butylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine
PubChem CID64645179
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name2-tert-butylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine
SMILESCNC(CS(=O)(=O)C(C)(C)C)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H27NO2S/c1-12(2)13-7-9-14(10-8-13)15(17-6)11-20(18,19)16(3,4)5/h7-10,12,15,17H,11H2,1-6H3
InChIKeyBDRGZEFCNCWVDI-UHFFFAOYSA-N
XLogP3.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butylsulfonyl-1-(4-ethylphenyl)-N-methylethanamine
CID 64646373
N-methyl-1-(4-propan-2-ylphenyl)-2-thiophen-2-ylsulfonylethanamine
CID 64646998
2-tert-butylsulfonyl-N-ethyl-1-(4-ethylphenyl)ethanamine
CID 64646371
4-ethylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)butan-1-amine
CID 65095593
2-(methylamino)-2-(4-propan-2-ylphenyl)ethanol
CID 54776090
N,3,3-trimethyl-1-(4-propan-2-ylphenyl)butane-1,4-diamine
CID 116950062
2-tert-butylsulfonyl-1-(4-propan-2-ylphenyl)ethanone
CID 64641777
1-(4-ethylphenyl)-N-methyl-2-methylsulfonylethanamine
CID 62543737
2-(1-methoxycyclobutyl)-N-methyl-1-(4-propan-2-ylphenyl)ethanamine
CID 103556298
N-methyl-2-(3-methylbutan-2-ylsulfonyl)-1-phenylethanamine
CID 107759066
N'-[2-(dimethylamino)ethyl]-N,N'-dimethyl-1-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 63693086
N-(2-amino-2-methylpropyl)-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119988328

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine?
The IUPAC name of 2-tert-butylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine (CID 64645179) is 2-tert-butylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine.
What is the SMILES notation for 2-tert-butylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine?
The canonical SMILES for 2-tert-butylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine is CNC(CS(=O)(=O)C(C)(C)C)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-tert-butylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine?
The InChIKey is BDRGZEFCNCWVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-12(2)13-7-9-14(10-8-13)15(17-6)11-20(18,19)16(3,4)5/h7-10,12,15,17H,11H2,1-6H3.
What are the key properties of 2-tert-butylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine?
2-tert-butylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine has a molecular weight of 297.46 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine is sourced from PubChem (CID 64645179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).