N-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine

C12H23N3O2S — CID 106723544

IUPACN-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine
SMILESCn1ccnc1CCNCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H23N3O2S/c1-12(2,3)18(16,17)10-8-13-6-5-11-14-7-9-15(11)4/h7,9,13H,5-6,8,10H2,1-4H3
InChIKeyGLETWKKOMPRMDR-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.77
Rot. Bonds6

About N-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine

N-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine (PubChem CID 106723544) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine
PubChem CID106723544
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC NameN-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine
SMILESCn1ccnc1CCNCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H23N3O2S/c1-12(2,3)18(16,17)10-8-13-6-5-11-14-7-9-15(11)4/h7,9,13H,5-6,8,10H2,1-4H3
InChIKeyGLETWKKOMPRMDR-UHFFFAOYSA-N
XLogP0.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-tert-butyl-N-[2-(1-methylimidazol-2-yl)ethyl]ethane-1,2-diamine
CID 107445440
N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 61214414
3,3,3-trifluoro-N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 64554814
N-[2-(1-methylimidazol-2-yl)ethyl]propane-1-sulfonamide
CID 62038834
N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine
CID 61214559
N-[(1-methylimidazol-2-yl)methyl]-2-methylsulfonylethanamine
CID 60919035
2-methyl-1-[2-(1-methylimidazol-2-yl)ethylamino]butan-2-ol
CID 114493001
N-[[1-(2-tert-butylsulfonylethyl)imidazol-2-yl]methyl]propan-1-amine
CID 106717653
3-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-3-amine
CID 106328740
1,1-dimethyl-2-[2-(1-methylimidazol-2-yl)ethyl]hydrazine
CID 114527728
2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine
CID 107155741
N-[2-(2-chloroethoxy)ethyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 114531748

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine (CID 106723544) is N-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine is Cn1ccnc1CCNCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine?
The InChIKey is GLETWKKOMPRMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-12(2,3)18(16,17)10-8-13-6-5-11-14-7-9-15(11)4/h7,9,13H,5-6,8,10H2,1-4H3.
What are the key properties of N-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine?
N-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine has a molecular weight of 273.40 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine is sourced from PubChem (CID 106723544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).