N-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine

C13H28N2O4S — CID 79621945

IUPACN-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
SMILESCCNC(CC1CCCN(S(C)(=O)=O)C1)C(OC)OC
InChIInChI=1S/C13H28N2O4S/c1-5-14-12(13(18-2)19-3)9-11-7-6-8-15(10-11)20(4,16)17/h11-14H,5-10H2,1-4H3
InChIKeyRDDXBBSAXKLUMF-UHFFFAOYSA-N
MW308.44 g/mol
LogP0.65
Rot. Bonds8

About N-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine

N-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine (PubChem CID 79621945) has the molecular formula C13H28N2O4S and a molecular weight of 308.44 g/mol. Its IUPAC name is N-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine.

Molecular Properties

Compound NameN-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
PubChem CID79621945
Molecular FormulaC13H28N2O4S
Molecular Weight308.44 g/mol
Exact Mass308.18
IUPAC NameN-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
SMILESCCNC(CC1CCCN(S(C)(=O)=O)C1)C(OC)OC
InChIInChI=1S/C13H28N2O4S/c1-5-14-12(13(18-2)19-3)9-11-7-6-8-15(10-11)20(4,16)17/h11-14H,5-10H2,1-4H3
InChIKeyRDDXBBSAXKLUMF-UHFFFAOYSA-N
XLogP0.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611008
N-ethyl-1-methoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611847
4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 105167017
3-methoxy-N,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine
CID 116720079
N-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 105166976
3-cyclopropyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine
CID 105011176
3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-ol
CID 116752854
4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 105166964
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 79611003
3-ethyl-3-methoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine
CID 116760948
N-ethyl-1-(3-methyloxolan-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011091
[1-(7-bicyclo[4.1.0]heptanyl)-2-(1-methylsulfonylpiperidin-3-yl)ethyl]hydrazine
CID 105322801

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine?
The IUPAC name of N-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine (CID 79621945) is N-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine.
What is the SMILES notation for N-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine?
The canonical SMILES for N-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine is CCNC(CC1CCCN(S(C)(=O)=O)C1)C(OC)OC.
What is the InChIKey of N-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine?
The InChIKey is RDDXBBSAXKLUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O4S/c1-5-14-12(13(18-2)19-3)9-11-7-6-8-15(10-11)20(4,16)17/h11-14H,5-10H2,1-4H3.
What are the key properties of N-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine?
N-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine has a molecular weight of 308.44 g/mol, XLogP of 0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine is sourced from PubChem (CID 79621945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).