N-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine

C16H25NO3S — CID 106495943

IUPACN-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine
SMILESCCNC(CS(=O)(=O)CC1CCCO1)c1ccc(C)cc1
InChIInChI=1S/C16H25NO3S/c1-3-17-16(14-8-6-13(2)7-9-14)12-21(18,19)11-15-5-4-10-20-15/h6-9,15-17H,3-5,10-12H2,1-2H3
InChIKeyVALIUKGKMFDJHU-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.24
Rot. Bonds7

About N-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine

N-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine (PubChem CID 106495943) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine.

Molecular Properties

Compound NameN-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine
PubChem CID106495943
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine
SMILESCCNC(CS(=O)(=O)CC1CCCO1)c1ccc(C)cc1
InChIInChI=1S/C16H25NO3S/c1-3-17-16(14-8-6-13(2)7-9-14)12-21(18,19)11-15-5-4-10-20-15/h6-9,15-17H,3-5,10-12H2,1-2H3
InChIKeyVALIUKGKMFDJHU-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine
CID 64675879
4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
CID 106513579
N-ethyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)ethanamine
CID 64644621
N-ethyl-1-(4-methylphenyl)-2-pentylsulfonylethanamine
CID 107758684
1-(4-tert-butylphenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 62550488
1-(3,4-dimethylphenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 62550458
1-cyclopropyl-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)methanamine
CID 43234864
1-(4-chlorophenyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
CID 65156023
1-(4-cyclopropyloxyphenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 114519253
N-ethyl-1-(4-fluorophenyl)-4-(oxolan-2-yl)butan-1-amine
CID 65167283
N-ethyl-1-(5-methylfuran-2-yl)-2-(oxolan-2-yl)ethanamine
CID 65156443
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one
CID 106497062

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine?
The IUPAC name of N-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine (CID 106495943) is N-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine.
What is the SMILES notation for N-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine?
The canonical SMILES for N-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine is CCNC(CS(=O)(=O)CC1CCCO1)c1ccc(C)cc1.
What is the InChIKey of N-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine?
The InChIKey is VALIUKGKMFDJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-17-16(14-8-6-13(2)7-9-14)12-21(18,19)11-15-5-4-10-20-15/h6-9,15-17H,3-5,10-12H2,1-2H3.
What are the key properties of N-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine?
N-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine has a molecular weight of 311.45 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine is sourced from PubChem (CID 106495943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).