3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine

C13H25N3S — CID 114707577

IUPAC3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine
SMILESCSCCC(C)n1cncc1C(N)CC(C)C
InChIInChI=1S/C13H25N3S/c1-10(2)7-12(14)13-8-15-9-16(13)11(3)5-6-17-4/h8-12H,5-7,14H2,1-4H3
InChIKeyYVAKGXLDVZJPOQ-UHFFFAOYSA-N
MW255.43 g/mol
LogP3.24
Rot. Bonds7

About 3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine

3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine (PubChem CID 114707577) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine
PubChem CID114707577
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine
SMILESCSCCC(C)n1cncc1C(N)CC(C)C
InChIInChI=1S/C13H25N3S/c1-10(2)7-12(14)13-8-15-9-16(13)11(3)5-6-17-4/h8-12H,5-7,14H2,1-4H3
InChIKeyYVAKGXLDVZJPOQ-UHFFFAOYSA-N
XLogP3.24
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine?
The IUPAC name of 3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine (CID 114707577) is 3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine?
The canonical SMILES for 3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine is CSCCC(C)n1cncc1C(N)CC(C)C.
What is the InChIKey of 3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine?
The InChIKey is YVAKGXLDVZJPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-10(2)7-12(14)13-8-15-9-16(13)11(3)5-6-17-4/h8-12H,5-7,14H2,1-4H3.
What are the key properties of 3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine?
3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine has a molecular weight of 255.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine is sourced from PubChem (CID 114707577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).