4-butoxy-1-methylsulfonyl-N-propylbutan-2-amine

C12H27NO3S — CID 55093761

IUPAC4-butoxy-1-methylsulfonyl-N-propylbutan-2-amine
SMILESCCCCOCCC(CS(C)(=O)=O)NCCC
InChIInChI=1S/C12H27NO3S/c1-4-6-9-16-10-7-12(13-8-5-2)11-17(3,14)15/h12-13H,4-11H2,1-3H3
InChIKeyCAYKCUFDPCZZHC-UHFFFAOYSA-N
MW265.42 g/mol
LogP1.61
Rot. Bonds11

About 4-butoxy-1-methylsulfonyl-N-propylbutan-2-amine

4-butoxy-1-methylsulfonyl-N-propylbutan-2-amine (PubChem CID 55093761) has the molecular formula C12H27NO3S and a molecular weight of 265.42 g/mol. Its IUPAC name is 4-butoxy-1-methylsulfonyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name4-butoxy-1-methylsulfonyl-N-propylbutan-2-amine
PubChem CID55093761
Molecular FormulaC12H27NO3S
Molecular Weight265.42 g/mol
Exact Mass265.17
IUPAC Name4-butoxy-1-methylsulfonyl-N-propylbutan-2-amine
SMILESCCCCOCCC(CS(C)(=O)=O)NCCC
InChIInChI=1S/C12H27NO3S/c1-4-6-9-16-10-7-12(13-8-5-2)11-17(3,14)15/h12-13H,4-11H2,1-3H3
InChIKeyCAYKCUFDPCZZHC-UHFFFAOYSA-N
XLogP1.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-methylsulfonyl-N-propylbutan-2-amine?
The IUPAC name of 4-butoxy-1-methylsulfonyl-N-propylbutan-2-amine (CID 55093761) is 4-butoxy-1-methylsulfonyl-N-propylbutan-2-amine.
What is the SMILES notation for 4-butoxy-1-methylsulfonyl-N-propylbutan-2-amine?
The canonical SMILES for 4-butoxy-1-methylsulfonyl-N-propylbutan-2-amine is CCCCOCCC(CS(C)(=O)=O)NCCC.
What is the InChIKey of 4-butoxy-1-methylsulfonyl-N-propylbutan-2-amine?
The InChIKey is CAYKCUFDPCZZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3S/c1-4-6-9-16-10-7-12(13-8-5-2)11-17(3,14)15/h12-13H,4-11H2,1-3H3.
What are the key properties of 4-butoxy-1-methylsulfonyl-N-propylbutan-2-amine?
4-butoxy-1-methylsulfonyl-N-propylbutan-2-amine has a molecular weight of 265.42 g/mol, XLogP of 1.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-methylsulfonyl-N-propylbutan-2-amine is sourced from PubChem (CID 55093761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).