N-[[3-(2-methylsulfonylethyl)oxan-3-yl]methyl]propan-2-amine

C12H25NO3S — CID 63012011

IUPACN-[[3-(2-methylsulfonylethyl)oxan-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(CCS(C)(=O)=O)CCCOC1
InChIInChI=1S/C12H25NO3S/c1-11(2)13-9-12(5-4-7-16-10-12)6-8-17(3,14)15/h11,13H,4-10H2,1-3H3
InChIKeyZCGJMVNVRROVII-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.22
Rot. Bonds6

About N-[[3-(2-methylsulfonylethyl)oxan-3-yl]methyl]propan-2-amine

N-[[3-(2-methylsulfonylethyl)oxan-3-yl]methyl]propan-2-amine (PubChem CID 63012011) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is N-[[3-(2-methylsulfonylethyl)oxan-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(2-methylsulfonylethyl)oxan-3-yl]methyl]propan-2-amine
PubChem CID63012011
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC NameN-[[3-(2-methylsulfonylethyl)oxan-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(CCS(C)(=O)=O)CCCOC1
InChIInChI=1S/C12H25NO3S/c1-11(2)13-9-12(5-4-7-16-10-12)6-8-17(3,14)15/h11,13H,4-10H2,1-3H3
InChIKeyZCGJMVNVRROVII-UHFFFAOYSA-N
XLogP1.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylsulfonylethyl)oxan-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(2-methylsulfonylethyl)oxan-3-yl]methyl]propan-2-amine (CID 63012011) is N-[[3-(2-methylsulfonylethyl)oxan-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(2-methylsulfonylethyl)oxan-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(2-methylsulfonylethyl)oxan-3-yl]methyl]propan-2-amine is CC(C)NCC1(CCS(C)(=O)=O)CCCOC1.
What is the InChIKey of N-[[3-(2-methylsulfonylethyl)oxan-3-yl]methyl]propan-2-amine?
The InChIKey is ZCGJMVNVRROVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-11(2)13-9-12(5-4-7-16-10-12)6-8-17(3,14)15/h11,13H,4-10H2,1-3H3.
What are the key properties of N-[[3-(2-methylsulfonylethyl)oxan-3-yl]methyl]propan-2-amine?
N-[[3-(2-methylsulfonylethyl)oxan-3-yl]methyl]propan-2-amine has a molecular weight of 263.40 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylsulfonylethyl)oxan-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 63012011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).