N-[[1-(2-ethylsulfonylethyl)piperidin-4-yl]methyl]propan-2-amine

C13H28N2O2S — CID 55259120

IUPACN-[[1-(2-ethylsulfonylethyl)piperidin-4-yl]methyl]propan-2-amine
SMILESCCS(=O)(=O)CCN1CCC(CNC(C)C)CC1
InChIInChI=1S/C13H28N2O2S/c1-4-18(16,17)10-9-15-7-5-13(6-8-15)11-14-12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyZHFJHKVLOOPUJQ-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.13
Rot. Bonds7

About N-[[1-(2-ethylsulfonylethyl)piperidin-4-yl]methyl]propan-2-amine

N-[[1-(2-ethylsulfonylethyl)piperidin-4-yl]methyl]propan-2-amine (PubChem CID 55259120) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-[[1-(2-ethylsulfonylethyl)piperidin-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2-ethylsulfonylethyl)piperidin-4-yl]methyl]propan-2-amine
PubChem CID55259120
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC NameN-[[1-(2-ethylsulfonylethyl)piperidin-4-yl]methyl]propan-2-amine
SMILESCCS(=O)(=O)CCN1CCC(CNC(C)C)CC1
InChIInChI=1S/C13H28N2O2S/c1-4-18(16,17)10-9-15-7-5-13(6-8-15)11-14-12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyZHFJHKVLOOPUJQ-UHFFFAOYSA-N
XLogP1.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-ethylsulfonylethyl)piperidin-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2-ethylsulfonylethyl)piperidin-4-yl]methyl]propan-2-amine (CID 55259120) is N-[[1-(2-ethylsulfonylethyl)piperidin-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2-ethylsulfonylethyl)piperidin-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2-ethylsulfonylethyl)piperidin-4-yl]methyl]propan-2-amine is CCS(=O)(=O)CCN1CCC(CNC(C)C)CC1.
What is the InChIKey of N-[[1-(2-ethylsulfonylethyl)piperidin-4-yl]methyl]propan-2-amine?
The InChIKey is ZHFJHKVLOOPUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-4-18(16,17)10-9-15-7-5-13(6-8-15)11-14-12(2)3/h12-14H,4-11H2,1-3H3.
What are the key properties of N-[[1-(2-ethylsulfonylethyl)piperidin-4-yl]methyl]propan-2-amine?
N-[[1-(2-ethylsulfonylethyl)piperidin-4-yl]methyl]propan-2-amine has a molecular weight of 276.45 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-ethylsulfonylethyl)piperidin-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 55259120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).