1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine

C13H28N2O2S — CID 112747961

IUPAC1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine
SMILESCC(N)CC1CCCN1S(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C13H28N2O2S/c1-11(14)10-12-6-5-8-15(12)18(16,17)9-7-13(2,3)4/h11-12H,5-10,14H2,1-4H3
InChIKeyYKKKULONCKEXOV-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.95
Rot. Bonds5

About 1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine

1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine (PubChem CID 112747961) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine.

Molecular Properties

Compound Name1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine
PubChem CID112747961
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine
SMILESCC(N)CC1CCCN1S(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C13H28N2O2S/c1-11(14)10-12-6-5-8-15(12)18(16,17)9-7-13(2,3)4/h11-12H,5-10,14H2,1-4H3
InChIKeyYKKKULONCKEXOV-UHFFFAOYSA-N
XLogP1.95
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine
CID 103521281
1-[1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]propan-2-ol
CID 83059717
[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]methanol
CID 63856789
[1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]methanol
CID 79594903
1-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-2-yl]propan-2-ol
CID 79594908
(3R)-1-(3,3-dimethylbutylsulfonyl)piperidin-3-amine
CID 102977594
(1-propylsulfonylpyrrolidin-2-yl)methanol
CID 61408748
(1-tert-butylsulfonylpyrrolidin-2-yl)methanamine
CID 63767722
(2R)-2-(2,2-dimethylpropyl)pyrrolidine-1-sulfonamide
CID 94763811
4-[2-(2-ethylpyrrolidin-1-yl)sulfonylethyl]piperidine
CID 54885840
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylethyl]ethanesulfonamide
CID 119989090
2-(bromomethyl)-1-propylsulfonylpyrrolidine
CID 74554979

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine?
The IUPAC name of 1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine (CID 112747961) is 1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine.
What is the SMILES notation for 1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine?
The canonical SMILES for 1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine is CC(N)CC1CCCN1S(=O)(=O)CCC(C)(C)C.
What is the InChIKey of 1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine?
The InChIKey is YKKKULONCKEXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-11(14)10-12-6-5-8-15(12)18(16,17)9-7-13(2,3)4/h11-12H,5-10,14H2,1-4H3.
What are the key properties of 1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine?
1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine has a molecular weight of 276.45 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine is sourced from PubChem (CID 112747961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).