4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine

C13H28N2O3S — CID 105166964

IUPAC4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
SMILESCCOCCC(CC1CCCN(S(C)(=O)=O)C1)NC
InChIInChI=1S/C13H28N2O3S/c1-4-18-9-7-13(14-2)10-12-6-5-8-15(11-12)19(3,16)17/h12-14H,4-11H2,1-3H3
InChIKeySDMILGJSSYIWLI-UHFFFAOYSA-N
MW292.44 g/mol
LogP1.06
Rot. Bonds8

About 4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine

4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine (PubChem CID 105166964) has the molecular formula C13H28N2O3S and a molecular weight of 292.44 g/mol. Its IUPAC name is 4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine.

Molecular Properties

Compound Name4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
PubChem CID105166964
Molecular FormulaC13H28N2O3S
Molecular Weight292.44 g/mol
Exact Mass292.18
IUPAC Name4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
SMILESCCOCCC(CC1CCCN(S(C)(=O)=O)C1)NC
InChIInChI=1S/C13H28N2O3S/c1-4-18-9-7-13(14-2)10-12-6-5-8-15(11-12)19(3,16)17/h12-14H,4-11H2,1-3H3
InChIKeySDMILGJSSYIWLI-UHFFFAOYSA-N
XLogP1.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 51.06
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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Related Compounds

4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 105167017
1-ethoxy-N-methyl-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79622286
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 79611003
N-methyl-1-methylsulfanyl-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79612431
N-ethyl-1-methoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611847
1-methoxy-N-methyl-4-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 79609763
N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611008
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-phenylpropan-2-amine
CID 79609569
N-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-2-amine
CID 79610239
N-methyl-6-(1-methylsulfonylpiperidin-3-yl)hexan-3-amine
CID 79622916
N-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 105166976
3-ethyl-3-methoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine
CID 116760948

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
The IUPAC name of 4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine (CID 105166964) is 4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine.
What is the SMILES notation for 4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
The canonical SMILES for 4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine is CCOCCC(CC1CCCN(S(C)(=O)=O)C1)NC.
What is the InChIKey of 4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
The InChIKey is SDMILGJSSYIWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O3S/c1-4-18-9-7-13(14-2)10-12-6-5-8-15(11-12)19(3,16)17/h12-14H,4-11H2,1-3H3.
What are the key properties of 4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine has a molecular weight of 292.44 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine is sourced from PubChem (CID 105166964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).