3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine

C15H33N3O2S — CID 79619573

IUPAC3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine
SMILESCCN(CC)C(C)(C)C(N)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C15H33N3O2S/c1-6-17(7-2)15(3,4)14(16)11-13-9-8-10-18(12-13)21(5,19)20/h13-14H,6-12,16H2,1-5H3
InChIKeyAFZFSIUNTSKECV-UHFFFAOYSA-N
MW319.52 g/mol
LogP1.50
Rot. Bonds7

About 3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine

3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine (PubChem CID 79619573) has the molecular formula C15H33N3O2S and a molecular weight of 319.52 g/mol. Its IUPAC name is 3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine.

Molecular Properties

Compound Name3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine
PubChem CID79619573
Molecular FormulaC15H33N3O2S
Molecular Weight319.52 g/mol
Exact Mass319.23
IUPAC Name3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine
SMILESCCN(CC)C(C)(C)C(N)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C15H33N3O2S/c1-6-17(7-2)15(3,4)14(16)11-13-9-8-10-18(12-13)21(5,19)20/h13-14H,6-12,16H2,1-5H3
InChIKeyAFZFSIUNTSKECV-UHFFFAOYSA-N
XLogP1.50
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.52
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79609568
5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine
CID 79953434
4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine
CID 105010999
3-(dimethylamino)-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-ol
CID 79610035
ethyl 2-amino-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79609481
ethyl 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79611825
1-(4-ethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79610293
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
1-(1-methylcyclopentyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011006
3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-ol
CID 116752854
1-(1-methylsulfonylpiperidin-3-yl)-3-(thian-4-yl)propan-2-amine
CID 105166960
N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611008

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine?
The IUPAC name of 3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine (CID 79619573) is 3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine.
What is the SMILES notation for 3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine?
The canonical SMILES for 3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine is CCN(CC)C(C)(C)C(N)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine?
The InChIKey is AFZFSIUNTSKECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O2S/c1-6-17(7-2)15(3,4)14(16)11-13-9-8-10-18(12-13)21(5,19)20/h13-14H,6-12,16H2,1-5H3.
What are the key properties of 3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine?
3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine has a molecular weight of 319.52 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine is sourced from PubChem (CID 79619573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).