2-methyl-1-[3-(5-methylsulfanylpentyl)imidazol-4-yl]propan-1-amine

C13H25N3S — CID 114128184

IUPAC2-methyl-1-[3-(5-methylsulfanylpentyl)imidazol-4-yl]propan-1-amine
SMILESCSCCCCCn1cncc1C(N)C(C)C
InChIInChI=1S/C13H25N3S/c1-11(2)13(14)12-9-15-10-16(12)7-5-4-6-8-17-3/h9-11,13H,4-8,14H2,1-3H3
InChIKeySODSSRXOKWDYKP-UHFFFAOYSA-N
MW255.43 g/mol
LogP3.07
Rot. Bonds8

About 2-methyl-1-[3-(5-methylsulfanylpentyl)imidazol-4-yl]propan-1-amine

2-methyl-1-[3-(5-methylsulfanylpentyl)imidazol-4-yl]propan-1-amine (PubChem CID 114128184) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 2-methyl-1-[3-(5-methylsulfanylpentyl)imidazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-1-[3-(5-methylsulfanylpentyl)imidazol-4-yl]propan-1-amine
PubChem CID114128184
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name2-methyl-1-[3-(5-methylsulfanylpentyl)imidazol-4-yl]propan-1-amine
SMILESCSCCCCCn1cncc1C(N)C(C)C
InChIInChI=1S/C13H25N3S/c1-11(2)13(14)12-9-15-10-16(12)7-5-4-6-8-17-3/h9-11,13H,4-8,14H2,1-3H3
InChIKeySODSSRXOKWDYKP-UHFFFAOYSA-N
XLogP3.07
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(5-methylsulfanylpentyl)imidazol-4-yl]propan-1-amine?
The IUPAC name of 2-methyl-1-[3-(5-methylsulfanylpentyl)imidazol-4-yl]propan-1-amine (CID 114128184) is 2-methyl-1-[3-(5-methylsulfanylpentyl)imidazol-4-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-1-[3-(5-methylsulfanylpentyl)imidazol-4-yl]propan-1-amine?
The canonical SMILES for 2-methyl-1-[3-(5-methylsulfanylpentyl)imidazol-4-yl]propan-1-amine is CSCCCCCn1cncc1C(N)C(C)C.
What is the InChIKey of 2-methyl-1-[3-(5-methylsulfanylpentyl)imidazol-4-yl]propan-1-amine?
The InChIKey is SODSSRXOKWDYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-11(2)13(14)12-9-15-10-16(12)7-5-4-6-8-17-3/h9-11,13H,4-8,14H2,1-3H3.
What are the key properties of 2-methyl-1-[3-(5-methylsulfanylpentyl)imidazol-4-yl]propan-1-amine?
2-methyl-1-[3-(5-methylsulfanylpentyl)imidazol-4-yl]propan-1-amine has a molecular weight of 255.43 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(5-methylsulfanylpentyl)imidazol-4-yl]propan-1-amine is sourced from PubChem (CID 114128184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).