N-[[1-(2-tert-butylsulfonylethyl)imidazol-4-yl]methyl]propan-2-amine

C13H25N3O2S — CID 106719505

IUPACN-[[1-(2-tert-butylsulfonylethyl)imidazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCS(=O)(=O)C(C)(C)C)cn1
InChIInChI=1S/C13H25N3O2S/c1-11(2)14-8-12-9-16(10-15-12)6-7-19(17,18)13(3,4)5/h9-11,14H,6-8H2,1-5H3
InChIKeyKXTZDJPJEHOOLW-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.59
Rot. Bonds6

About N-[[1-(2-tert-butylsulfonylethyl)imidazol-4-yl]methyl]propan-2-amine

N-[[1-(2-tert-butylsulfonylethyl)imidazol-4-yl]methyl]propan-2-amine (PubChem CID 106719505) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[[1-(2-tert-butylsulfonylethyl)imidazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2-tert-butylsulfonylethyl)imidazol-4-yl]methyl]propan-2-amine
PubChem CID106719505
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC NameN-[[1-(2-tert-butylsulfonylethyl)imidazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCS(=O)(=O)C(C)(C)C)cn1
InChIInChI=1S/C13H25N3O2S/c1-11(2)14-8-12-9-16(10-15-12)6-7-19(17,18)13(3,4)5/h9-11,14H,6-8H2,1-5H3
InChIKeyKXTZDJPJEHOOLW-UHFFFAOYSA-N
XLogP1.59
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-tert-butylsulfonylethyl)imidazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2-tert-butylsulfonylethyl)imidazol-4-yl]methyl]propan-2-amine (CID 106719505) is N-[[1-(2-tert-butylsulfonylethyl)imidazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2-tert-butylsulfonylethyl)imidazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2-tert-butylsulfonylethyl)imidazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(CCS(=O)(=O)C(C)(C)C)cn1.
What is the InChIKey of N-[[1-(2-tert-butylsulfonylethyl)imidazol-4-yl]methyl]propan-2-amine?
The InChIKey is KXTZDJPJEHOOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-11(2)14-8-12-9-16(10-15-12)6-7-19(17,18)13(3,4)5/h9-11,14H,6-8H2,1-5H3.
What are the key properties of N-[[1-(2-tert-butylsulfonylethyl)imidazol-4-yl]methyl]propan-2-amine?
N-[[1-(2-tert-butylsulfonylethyl)imidazol-4-yl]methyl]propan-2-amine has a molecular weight of 287.43 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-tert-butylsulfonylethyl)imidazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 106719505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).