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

C13H25N3S — CID 114271401

IUPACN-[[1-(2-tert-butylsulfanylethyl)imidazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCSC(C)(C)C)cn1
InChIInChI=1S/C13H25N3S/c1-11(2)14-8-12-9-16(10-15-12)6-7-17-13(3,4)5/h9-11,14H,6-8H2,1-5H3
InChIKeyMGZHVMFKLGHMSE-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.91
Rot. Bonds6

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

N-[[1-(2-tert-butylsulfanylethyl)imidazol-4-yl]methyl]propan-2-amine (PubChem CID 114271401) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is N-[[1-(2-tert-butylsulfanylethyl)imidazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2-tert-butylsulfanylethyl)imidazol-4-yl]methyl]propan-2-amine
PubChem CID114271401
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC NameN-[[1-(2-tert-butylsulfanylethyl)imidazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCSC(C)(C)C)cn1
InChIInChI=1S/C13H25N3S/c1-11(2)14-8-12-9-16(10-15-12)6-7-17-13(3,4)5/h9-11,14H,6-8H2,1-5H3
InChIKeyMGZHVMFKLGHMSE-UHFFFAOYSA-N
XLogP2.91
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-tert-butylsulfanylethyl)imidazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2-tert-butylsulfanylethyl)imidazol-4-yl]methyl]propan-2-amine (CID 114271401) is N-[[1-(2-tert-butylsulfanylethyl)imidazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2-tert-butylsulfanylethyl)imidazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2-tert-butylsulfanylethyl)imidazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(CCSC(C)(C)C)cn1.
What is the InChIKey of N-[[1-(2-tert-butylsulfanylethyl)imidazol-4-yl]methyl]propan-2-amine?
The InChIKey is MGZHVMFKLGHMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-11(2)14-8-12-9-16(10-15-12)6-7-17-13(3,4)5/h9-11,14H,6-8H2,1-5H3.
What are the key properties of N-[[1-(2-tert-butylsulfanylethyl)imidazol-4-yl]methyl]propan-2-amine?
N-[[1-(2-tert-butylsulfanylethyl)imidazol-4-yl]methyl]propan-2-amine has a molecular weight of 255.43 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-tert-butylsulfanylethyl)imidazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 114271401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).