N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine

C16H27NO2S — CID 64676244

IUPACN-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine
SMILESCCNC(CS(=O)(=O)Cc1ccccc1C)C(C)(C)C
InChIInChI=1S/C16H27NO2S/c1-6-17-15(16(3,4)5)12-20(18,19)11-14-10-8-7-9-13(14)2/h7-10,15,17H,6,11-12H2,1-5H3
InChIKeySHTFSUOKPRZRQE-UHFFFAOYSA-N
MW297.46 g/mol
LogP2.93
Rot. Bonds6

About N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine

N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine (PubChem CID 64676244) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine.

Molecular Properties

Compound NameN-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine
PubChem CID64676244
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine
SMILESCCNC(CS(=O)(=O)Cc1ccccc1C)C(C)(C)C
InChIInChI=1S/C16H27NO2S/c1-6-17-15(16(3,4)5)12-20(18,19)11-14-10-8-7-9-13(14)2/h7-10,15,17H,6,11-12H2,1-5H3
InChIKeySHTFSUOKPRZRQE-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(ethylamino)-3-[(2-methylphenyl)methylsulfonyl]propan-2-ol
CID 115476752
N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine
CID 64659390
N-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine
CID 104754198
2-[2-(ethylamino)-3,3-dimethylbutyl]benzenesulfonamide
CID 63198012
N-[(2R)-3-methylbutan-2-yl]-2-[(2-methylphenyl)methylsulfonyl]acetamide
CID 94002660
N-ethyl-3-methyl-1-(2-methylphenyl)butan-2-amine
CID 60818877
2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol
CID 111799647
N-ethyl-4,5,5-trimethyl-1-(2-methylphenyl)hexan-2-amine
CID 63833817
N-ethyl-1-(2-methylphenyl)-3-methylsulfonylbutan-2-amine
CID 113422155
N-ethyl-1-(2-methylphenyl)propan-2-amine
CID 14025646
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine
CID 64646135
1-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfonyl]ethanol
CID 47559298

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine?
The IUPAC name of N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine (CID 64676244) is N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine.
What is the SMILES notation for N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine?
The canonical SMILES for N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine is CCNC(CS(=O)(=O)Cc1ccccc1C)C(C)(C)C.
What is the InChIKey of N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine?
The InChIKey is SHTFSUOKPRZRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-6-17-15(16(3,4)5)12-20(18,19)11-14-10-8-7-9-13(14)2/h7-10,15,17H,6,11-12H2,1-5H3.
What are the key properties of N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine?
N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine has a molecular weight of 297.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine is sourced from PubChem (CID 64676244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).