1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine

C17H29NO2S — CID 104986270

IUPAC1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(NC)c1ccccc1C(C)(C)C
InChIInChI=1S/C17H29NO2S/c1-6-21(19,20)13-9-12-16(18-5)14-10-7-8-11-15(14)17(2,3)4/h7-8,10-11,16,18H,6,9,12-13H2,1-5H3
InChIKeyADEOVMCZSCERRB-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.46
Rot. Bonds7

About 1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine

1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine (PubChem CID 104986270) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine
PubChem CID104986270
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(NC)c1ccccc1C(C)(C)C
InChIInChI=1S/C17H29NO2S/c1-6-21(19,20)13-9-12-16(18-5)14-10-7-8-11-15(14)17(2,3)4/h7-8,10-11,16,18H,6,9,12-13H2,1-5H3
InChIKeyADEOVMCZSCERRB-UHFFFAOYSA-N
XLogP3.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.46
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-tert-butylphenyl)-N-methyl-3-phenylpropan-1-amine
CID 115794483
4-ethylsulfonyl-1-(2-methoxy-3-pyridinyl)-N-methylbutan-1-amine
CID 105152636
1-(2-tert-butylphenyl)-N-propylpentan-1-amine
CID 115832932
N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine
CID 63192498
1-(2-tert-butylphenyl)hexylhydrazine
CID 105294636
4-ethylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)butan-1-amine
CID 65095593
1-(2-ethylphenyl)-N,5,5-trimethylhexan-1-amine
CID 114211088
4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine
CID 65095905
N-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine
CID 57228103
[4-methylsulfonyl-1-[2-(trifluoromethyl)phenyl]butyl]hydrazine
CID 105290966
1-(2-chloro-3-methylphenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 115865374

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The IUPAC name of 1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine (CID 104986270) is 1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine.
What is the SMILES notation for 1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The canonical SMILES for 1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine is CCS(=O)(=O)CCCC(NC)c1ccccc1C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The InChIKey is ADEOVMCZSCERRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-6-21(19,20)13-9-12-16(18-5)14-10-7-8-11-15(14)17(2,3)4/h7-8,10-11,16,18H,6,9,12-13H2,1-5H3.
What are the key properties of 1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine?
1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine has a molecular weight of 311.49 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-4-ethylsulfonyl-N-methylbutan-1-amine is sourced from PubChem (CID 104986270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).