2-(2-methylphenyl)-4-propylsulfonylbutan-1-amine

C14H23NO2S — CID 106730097

IUPAC2-(2-methylphenyl)-4-propylsulfonylbutan-1-amine
SMILESCCCS(=O)(=O)CCC(CN)c1ccccc1C
InChIInChI=1S/C14H23NO2S/c1-3-9-18(16,17)10-8-13(11-15)14-7-5-4-6-12(14)2/h4-7,13H,3,8-11,15H2,1-2H3
InChIKeyKEVHQMJMOWZXME-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.25
Rot. Bonds7

About 2-(2-methylphenyl)-4-propylsulfonylbutan-1-amine

2-(2-methylphenyl)-4-propylsulfonylbutan-1-amine (PubChem CID 106730097) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-propylsulfonylbutan-1-amine.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-propylsulfonylbutan-1-amine
PubChem CID106730097
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name2-(2-methylphenyl)-4-propylsulfonylbutan-1-amine
SMILESCCCS(=O)(=O)CCC(CN)c1ccccc1C
InChIInChI=1S/C14H23NO2S/c1-3-9-18(16,17)10-8-13(11-15)14-7-5-4-6-12(14)2/h4-7,13H,3,8-11,15H2,1-2H3
InChIKeyKEVHQMJMOWZXME-UHFFFAOYSA-N
XLogP2.25
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-propylsulfonylbutan-1-amine?
The IUPAC name of 2-(2-methylphenyl)-4-propylsulfonylbutan-1-amine (CID 106730097) is 2-(2-methylphenyl)-4-propylsulfonylbutan-1-amine.
What is the SMILES notation for 2-(2-methylphenyl)-4-propylsulfonylbutan-1-amine?
The canonical SMILES for 2-(2-methylphenyl)-4-propylsulfonylbutan-1-amine is CCCS(=O)(=O)CCC(CN)c1ccccc1C.
What is the InChIKey of 2-(2-methylphenyl)-4-propylsulfonylbutan-1-amine?
The InChIKey is KEVHQMJMOWZXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-9-18(16,17)10-8-13(11-15)14-7-5-4-6-12(14)2/h4-7,13H,3,8-11,15H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)-4-propylsulfonylbutan-1-amine?
2-(2-methylphenyl)-4-propylsulfonylbutan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4-propylsulfonylbutan-1-amine is sourced from PubChem (CID 106730097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).