2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine

C13H27NO3S — CID 86769724

IUPAC2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine
SMILESCCC(CC)CNCC1(S(C)(=O)=O)CCOCC1
InChIInChI=1S/C13H27NO3S/c1-4-12(5-2)10-14-11-13(18(3,15)16)6-8-17-9-7-13/h12,14H,4-11H2,1-3H3
InChIKeyVVGKHFLYKHGDAK-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.61
Rot. Bonds7

About 2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine

2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine (PubChem CID 86769724) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine
PubChem CID86769724
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine
SMILESCCC(CC)CNCC1(S(C)(=O)=O)CCOCC1
InChIInChI=1S/C13H27NO3S/c1-4-12(5-2)10-14-11-13(18(3,15)16)6-8-17-9-7-13/h12,14H,4-11H2,1-3H3
InChIKeyVVGKHFLYKHGDAK-UHFFFAOYSA-N
XLogP1.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine?
The IUPAC name of 2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine (CID 86769724) is 2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine.
What is the SMILES notation for 2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine?
The canonical SMILES for 2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine is CCC(CC)CNCC1(S(C)(=O)=O)CCOCC1.
What is the InChIKey of 2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine?
The InChIKey is VVGKHFLYKHGDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-4-12(5-2)10-14-11-13(18(3,15)16)6-8-17-9-7-13/h12,14H,4-11H2,1-3H3.
What are the key properties of 2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine?
2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine has a molecular weight of 277.43 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 86769724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).