3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline

C14H21NO3S — CID 106513613

IUPAC3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
SMILESCc1cccc(NCCS(=O)(=O)CC2CCCO2)c1
InChIInChI=1S/C14H21NO3S/c1-12-4-2-5-13(10-12)15-7-9-19(16,17)11-14-6-3-8-18-14/h2,4-5,10,14-15H,3,6-9,11H2,1H3
InChIKeySAAJZMMREKFHBG-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.00
Rot. Bonds6

About 3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline

3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline (PubChem CID 106513613) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline.

Molecular Properties

Compound Name3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
PubChem CID106513613
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
SMILESCc1cccc(NCCS(=O)(=O)CC2CCCO2)c1
InChIInChI=1S/C14H21NO3S/c1-12-4-2-5-13(10-12)15-7-9-19(16,17)11-14-6-3-8-18-14/h2,4-5,10,14-15H,3,6-9,11H2,1H3
InChIKeySAAJZMMREKFHBG-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
CID 106513579
N-(2-ethylsulfonylethyl)-3-methylaniline
CID 43807532
3-methyl-N-(oxan-2-ylmethyl)aniline
CID 43403452
2-(3-methylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54810604
2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide
CID 58586709
5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole
CID 53498142
N-(3-methylphenyl)-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]acetamide
CID 113149674
5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline
CID 81180714
N,2-dimethyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 56503283
N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]cycloheptanamine
CID 106513640
3-methyl-N-[2-(4-methylphenyl)sulfonylethyl]aniline
CID 106512366
3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65163284

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline?
The IUPAC name of 3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline (CID 106513613) is 3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline.
What is the SMILES notation for 3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline?
The canonical SMILES for 3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline is Cc1cccc(NCCS(=O)(=O)CC2CCCO2)c1.
What is the InChIKey of 3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline?
The InChIKey is SAAJZMMREKFHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-12-4-2-5-13(10-12)15-7-9-19(16,17)11-14-6-3-8-18-14/h2,4-5,10,14-15H,3,6-9,11H2,1H3.
What are the key properties of 3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline?
3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline has a molecular weight of 283.39 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline is sourced from PubChem (CID 106513613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).