4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]butanenitrile;hydroiodide

C8H15IN4 — CID 130714983

IUPAC4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]butanenitrile;hydroiodide
SMILESCC1CN=C(NCCCC#N)N1.I
InChIInChI=1S/C8H14N4.HI/c1-7-6-11-8(12-7)10-5-3-2-4-9;/h7H,2-3,5-6H2,1H3,(H2,10,11,12);1H
InChIKeyUOIKWMWASUNPEI-UHFFFAOYSA-N
MW294.14 g/mol
LogP0.85
Rot. Bonds3

About 4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]butanenitrile;hydroiodide

4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]butanenitrile;hydroiodide (PubChem CID 130714983) has the molecular formula C8H15IN4 and a molecular weight of 294.14 g/mol. Its IUPAC name is 4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]butanenitrile;hydroiodide.

Molecular Properties

Compound Name4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]butanenitrile;hydroiodide
PubChem CID130714983
Molecular FormulaC8H15IN4
Molecular Weight294.14 g/mol
Exact Mass294.03
IUPAC Name4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]butanenitrile;hydroiodide
SMILESCC1CN=C(NCCCC#N)N1.I
InChIInChI=1S/C8H14N4.HI/c1-7-6-11-8(12-7)10-5-3-2-4-9;/h7H,2-3,5-6H2,1H3,(H2,10,11,12);1H
InChIKeyUOIKWMWASUNPEI-UHFFFAOYSA-N
XLogP0.85
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]butanenitrile;hydroiodide?
The IUPAC name of 4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]butanenitrile;hydroiodide (CID 130714983) is 4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]butanenitrile;hydroiodide.
What is the SMILES notation for 4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]butanenitrile;hydroiodide?
The canonical SMILES for 4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]butanenitrile;hydroiodide is CC1CN=C(NCCCC#N)N1.I.
What is the InChIKey of 4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]butanenitrile;hydroiodide?
The InChIKey is UOIKWMWASUNPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4.HI/c1-7-6-11-8(12-7)10-5-3-2-4-9;/h7H,2-3,5-6H2,1H3,(H2,10,11,12);1H.
What are the key properties of 4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]butanenitrile;hydroiodide?
4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]butanenitrile;hydroiodide has a molecular weight of 294.14 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]butanenitrile;hydroiodide is sourced from PubChem (CID 130714983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).