2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine

C13H21NO2S — CID 115113205

IUPAC2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine
SMILESCC(CN)c1ccc(C(C)(C)S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO2S/c1-10(9-14)11-5-7-12(8-6-11)13(2,3)17(4,15)16/h5-8,10H,9,14H2,1-4H3
InChIKeyVWUKUZTYHCELMS-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.03
Rot. Bonds4

About 2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine

2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine (PubChem CID 115113205) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine.

Molecular Properties

Compound Name2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine
PubChem CID115113205
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine
SMILESCC(CN)c1ccc(C(C)(C)S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO2S/c1-10(9-14)11-5-7-12(8-6-11)13(2,3)17(4,15)16/h5-8,10H,9,14H2,1-4H3
InChIKeyVWUKUZTYHCELMS-UHFFFAOYSA-N
XLogP2.03
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine?
The IUPAC name of 2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine (CID 115113205) is 2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine.
What is the SMILES notation for 2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine?
The canonical SMILES for 2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine is CC(CN)c1ccc(C(C)(C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine?
The InChIKey is VWUKUZTYHCELMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10(9-14)11-5-7-12(8-6-11)13(2,3)17(4,15)16/h5-8,10H,9,14H2,1-4H3.
What are the key properties of 2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine?
2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine is sourced from PubChem (CID 115113205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).