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

C14H30N2O3S — CID 105167017

IUPAC4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
SMILESCCNC(CCOCC)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H30N2O3S/c1-4-15-14(8-10-19-5-2)11-13-7-6-9-16(12-13)20(3,17)18/h13-15H,4-12H2,1-3H3
InChIKeyDVIUQSSTAKNNBI-UHFFFAOYSA-N
MW306.47 g/mol
LogP1.45
Rot. Bonds9

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

4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine (PubChem CID 105167017) has the molecular formula C14H30N2O3S and a molecular weight of 306.47 g/mol. Its IUPAC name is 4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine.

Molecular Properties

Compound Name4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
PubChem CID105167017
Molecular FormulaC14H30N2O3S
Molecular Weight306.47 g/mol
Exact Mass306.20
IUPAC Name4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
SMILESCCNC(CCOCC)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H30N2O3S/c1-4-15-14(8-10-19-5-2)11-13-7-6-9-16(12-13)20(3,17)18/h13-15H,4-12H2,1-3H3
InChIKeyDVIUQSSTAKNNBI-UHFFFAOYSA-N
XLogP1.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 51.45
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-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 105166964
N-ethyl-1-methoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611847
N-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 105166976
1-ethoxy-N-methyl-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79622286
N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611008
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 79611003
N-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79621945
4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine
CID 105166938
N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)-3-thiophen-3-ylpropan-2-amine
CID 105166948
N-methyl-1-methylsulfanyl-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79612431
ethyl 2-amino-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79609481
ethyl 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79611825

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
The IUPAC name of 4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine (CID 105167017) is 4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine.
What is the SMILES notation for 4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
The canonical SMILES for 4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine is CCNC(CCOCC)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
The InChIKey is DVIUQSSTAKNNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O3S/c1-4-15-14(8-10-19-5-2)11-13-7-6-9-16(12-13)20(3,17)18/h13-15H,4-12H2,1-3H3.
What are the key properties of 4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine has a molecular weight of 306.47 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine is sourced from PubChem (CID 105167017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).