N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine

C17H29NO2S — CID 107760379

IUPACN-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine
SMILESCNC(CS(=O)(=O)CCC(C)C)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H29NO2S/c1-12(2)7-8-21(19,20)11-16(18-6)17-14(4)9-13(3)10-15(17)5/h9-10,12,16,18H,7-8,11H2,1-6H3
InChIKeyQTUOTQJBIOFUIS-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.33
Rot. Bonds7

About N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine

N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine (PubChem CID 107760379) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine
PubChem CID107760379
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC NameN-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine
SMILESCNC(CS(=O)(=O)CCC(C)C)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H29NO2S/c1-12(2)7-8-21(19,20)11-16(18-6)17-14(4)9-13(3)10-15(17)5/h9-10,12,16,18H,7-8,11H2,1-6H3
InChIKeyQTUOTQJBIOFUIS-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)-N-(3-methylsulfonylpropyl)cyclopentan-1-amine
CID 72014632
1-[4-(methylsulfonylmethyl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 51086177
N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
CID 51086178
N-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide
CID 75427836
N-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
CID 75441516
N-[(1,1-dioxothian-4-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 84596001
4-[(3,4-Dimethylphenyl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide
CID 118740627
2-Methanesulfonyl-1-(4-methylphenyl)propan-1-amine
CID 62784750
2-Methyl-3-phenyl-1lambda6-thiomorpholine-1,1-dione hydrochloride
CID 177800742
N-butyl-1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)methanesulfonamide
CID 60156784
1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-N-octylmethanesulfonamide
CID 60156786
1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-N-(2-methylpropyl)methanesulfonamide
CID 60160209

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine?
The IUPAC name of N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine (CID 107760379) is N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine.
What is the SMILES notation for N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine?
The canonical SMILES for N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine is CNC(CS(=O)(=O)CCC(C)C)c1c(C)cc(C)cc1C.
What is the InChIKey of N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine?
The InChIKey is QTUOTQJBIOFUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-12(2)7-8-21(19,20)11-16(18-6)17-14(4)9-13(3)10-15(17)5/h9-10,12,16,18H,7-8,11H2,1-6H3.
What are the key properties of N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine?
N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine has a molecular weight of 311.49 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-methylbutylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine is sourced from PubChem (CID 107760379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).