N-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine

C16H25NO3S — CID 104754198

IUPACN-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine
SMILESCCNC(CS(=O)(=O)Cc1ccccc1C)C1CCOC1
InChIInChI=1S/C16H25NO3S/c1-3-17-16(14-8-9-20-10-14)12-21(18,19)11-15-7-5-4-6-13(15)2/h4-7,14,16-17H,3,8-12H2,1-2H3
InChIKeySYMLCRKWLYOJRC-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.92
Rot. Bonds7

About N-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine

N-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine (PubChem CID 104754198) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine
PubChem CID104754198
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine
SMILESCCNC(CS(=O)(=O)Cc1ccccc1C)C1CCOC1
InChIInChI=1S/C16H25NO3S/c1-3-17-16(14-8-9-20-10-14)12-21(18,19)11-15-7-5-4-6-13(15)2/h4-7,14,16-17H,3,8-12H2,1-2H3
InChIKeySYMLCRKWLYOJRC-UHFFFAOYSA-N
XLogP1.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-dichlorophenyl)sulfonyl-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 104754077
N-[(2-methylphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 63563797
N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine
CID 64676244
N-ethyl-2-(3-methoxyphenyl)sulfonyl-1-(oxolan-3-yl)ethanamine
CID 104753895
N-ethyl-1-(oxolan-3-yl)-2-phenylsulfanylethanamine
CID 65143618
2-cyclohexylsulfonyl-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 104754135
2-(1,3-dihydroisoindol-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 104745923
2-(2,3-difluorophenyl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 65330197
2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine
CID 114792062
N-ethyl-N'-[(2-fluorophenyl)methyl]-N'-methyl-1-(oxolan-3-yl)ethane-1,2-diamine
CID 104745096
2-methyl-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 115907787
N-[2-(3-methylphenyl)sulfonyl-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 104754220

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine?
The IUPAC name of N-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine (CID 104754198) is N-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine.
What is the SMILES notation for N-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine?
The canonical SMILES for N-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine is CCNC(CS(=O)(=O)Cc1ccccc1C)C1CCOC1.
What is the InChIKey of N-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine?
The InChIKey is SYMLCRKWLYOJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-17-16(14-8-9-20-10-14)12-21(18,19)11-15-7-5-4-6-13(15)2/h4-7,14,16-17H,3,8-12H2,1-2H3.
What are the key properties of N-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine?
N-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine has a molecular weight of 311.45 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(2-methylphenyl)methylsulfonyl]-1-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 104754198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).