3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline

C14H23NO3S — CID 64629546

IUPAC3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline
SMILESCC(C)COc1cccc(NC(C)CS(C)(=O)=O)c1
InChIInChI=1S/C14H23NO3S/c1-11(2)9-18-14-7-5-6-13(8-14)15-12(3)10-19(4,16)17/h5-8,11-12,15H,9-10H2,1-4H3
InChIKeyCMIJEZRDUNTNCL-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.57
Rot. Bonds7

About 3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline

3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline (PubChem CID 64629546) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline.

Molecular Properties

Compound Name3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline
PubChem CID64629546
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline
SMILESCC(C)COc1cccc(NC(C)CS(C)(=O)=O)c1
InChIInChI=1S/C14H23NO3S/c1-11(2)9-18-14-7-5-6-13(8-14)15-12(3)10-19(4,16)17/h5-8,11-12,15H,9-10H2,1-4H3
InChIKeyCMIJEZRDUNTNCL-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline?
The IUPAC name of 3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline (CID 64629546) is 3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline.
What is the SMILES notation for 3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline?
The canonical SMILES for 3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline is CC(C)COc1cccc(NC(C)CS(C)(=O)=O)c1.
What is the InChIKey of 3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline?
The InChIKey is CMIJEZRDUNTNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-11(2)9-18-14-7-5-6-13(8-14)15-12(3)10-19(4,16)17/h5-8,11-12,15H,9-10H2,1-4H3.
What are the key properties of 3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline?
3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline has a molecular weight of 285.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline is sourced from PubChem (CID 64629546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).