3-(2-methylphenyl)-N-(4-methylsulfonylbutan-2-yl)cyclobutan-1-amine

C16H25NO2S — CID 86815004

IUPAC3-(2-methylphenyl)-N-(4-methylsulfonylbutan-2-yl)cyclobutan-1-amine
SMILESCc1ccccc1C1CC(NC(C)CCS(C)(=O)=O)C1
InChIInChI=1S/C16H25NO2S/c1-12-6-4-5-7-16(12)14-10-15(11-14)17-13(2)8-9-20(3,18)19/h4-7,13-15,17H,8-11H2,1-3H3
InChIKeyBQZWKHUKEVIZSY-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.65
Rot. Bonds6

About 3-(2-methylphenyl)-N-(4-methylsulfonylbutan-2-yl)cyclobutan-1-amine

3-(2-methylphenyl)-N-(4-methylsulfonylbutan-2-yl)cyclobutan-1-amine (PubChem CID 86815004) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-(2-methylphenyl)-N-(4-methylsulfonylbutan-2-yl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(2-methylphenyl)-N-(4-methylsulfonylbutan-2-yl)cyclobutan-1-amine
PubChem CID86815004
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name3-(2-methylphenyl)-N-(4-methylsulfonylbutan-2-yl)cyclobutan-1-amine
SMILESCc1ccccc1C1CC(NC(C)CCS(C)(=O)=O)C1
InChIInChI=1S/C16H25NO2S/c1-12-6-4-5-7-16(12)14-10-15(11-14)17-13(2)8-9-20(3,18)19/h4-7,13-15,17H,8-11H2,1-3H3
InChIKeyBQZWKHUKEVIZSY-UHFFFAOYSA-N
XLogP2.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-N-(4-methylsulfonylbutan-2-yl)cyclobutan-1-amine?
The IUPAC name of 3-(2-methylphenyl)-N-(4-methylsulfonylbutan-2-yl)cyclobutan-1-amine (CID 86815004) is 3-(2-methylphenyl)-N-(4-methylsulfonylbutan-2-yl)cyclobutan-1-amine.
What is the SMILES notation for 3-(2-methylphenyl)-N-(4-methylsulfonylbutan-2-yl)cyclobutan-1-amine?
The canonical SMILES for 3-(2-methylphenyl)-N-(4-methylsulfonylbutan-2-yl)cyclobutan-1-amine is Cc1ccccc1C1CC(NC(C)CCS(C)(=O)=O)C1.
What is the InChIKey of 3-(2-methylphenyl)-N-(4-methylsulfonylbutan-2-yl)cyclobutan-1-amine?
The InChIKey is BQZWKHUKEVIZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-12-6-4-5-7-16(12)14-10-15(11-14)17-13(2)8-9-20(3,18)19/h4-7,13-15,17H,8-11H2,1-3H3.
What are the key properties of 3-(2-methylphenyl)-N-(4-methylsulfonylbutan-2-yl)cyclobutan-1-amine?
3-(2-methylphenyl)-N-(4-methylsulfonylbutan-2-yl)cyclobutan-1-amine has a molecular weight of 295.45 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-N-(4-methylsulfonylbutan-2-yl)cyclobutan-1-amine is sourced from PubChem (CID 86815004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).