2-(1H-imidazol-5-yl)but-3-yn-1-amine;dihydrochloride

C7H11Cl2N3 — CID 88806755

IUPAC2-(1H-imidazol-5-yl)but-3-yn-1-amine;dihydrochloride
SMILESC#CC(CN)c1cnc[nH]1.Cl.Cl
InChIInChI=1S/C7H9N3.2ClH/c1-2-6(3-8)7-4-9-5-10-7;;/h1,4-6H,3,8H2,(H,9,10);2*1H
InChIKeyUSARXERXGOIFBX-UHFFFAOYSA-N
MW208.09 g/mol
LogP0.93
Rot. Bonds2

About 2-(1H-imidazol-5-yl)but-3-yn-1-amine;dihydrochloride

2-(1H-imidazol-5-yl)but-3-yn-1-amine;dihydrochloride (PubChem CID 88806755) has the molecular formula C7H11Cl2N3 and a molecular weight of 208.09 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)but-3-yn-1-amine;dihydrochloride.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)but-3-yn-1-amine;dihydrochloride
PubChem CID88806755
Molecular FormulaC7H11Cl2N3
Molecular Weight208.09 g/mol
Exact Mass207.03
IUPAC Name2-(1H-imidazol-5-yl)but-3-yn-1-amine;dihydrochloride
SMILESC#CC(CN)c1cnc[nH]1.Cl.Cl
InChIInChI=1S/C7H9N3.2ClH/c1-2-6(3-8)7-4-9-5-10-7;;/h1,4-6H,3,8H2,(H,9,10);2*1H
InChIKeyUSARXERXGOIFBX-UHFFFAOYSA-N
XLogP0.93
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.09
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1H-imidazol-5-yl)propan-1-amine;dihydrochloride
CID 67125181
(1S)-1-(1H-imidazol-5-yl)propan-1-amine
CID 68653540
carbon dioxide;1-(1H-imidazol-5-yl)ethanamine
CID 176541381
3,3,3-trifluoro-1-(1H-imidazol-5-yl)propan-1-amine
CID 82409786
2-(1H-imidazol-5-yl)propanoic acid;dihydrochloride
CID 67550386
1-(1H-imidazol-5-yl)ethane-1,2-diol
CID 54365092
(2S,3R)-3-(1H-imidazol-5-yl)butan-2-amine
CID 10447569
(2S,3S)-3-(1H-imidazol-5-yl)butan-2-amine;dihydrobromide
CID 45262234
1-(1H-imidazol-5-yl)-2-methylbutan-1-ol;hydrochloride
CID 55254810
3-(1H-imidazol-5-yl)butylphosphonic acid
CID 132937842
2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid
CID 174776240
2-(1H-imidazol-5-yl)-2-(methylamino)acetonitrile
CID 84817577

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-yl)but-3-yn-1-amine;dihydrochloride?
The IUPAC name of 2-(1H-imidazol-5-yl)but-3-yn-1-amine;dihydrochloride (CID 88806755) is 2-(1H-imidazol-5-yl)but-3-yn-1-amine;dihydrochloride.
What is the SMILES notation for 2-(1H-imidazol-5-yl)but-3-yn-1-amine;dihydrochloride?
The canonical SMILES for 2-(1H-imidazol-5-yl)but-3-yn-1-amine;dihydrochloride is C#CC(CN)c1cnc[nH]1.Cl.Cl.
What is the InChIKey of 2-(1H-imidazol-5-yl)but-3-yn-1-amine;dihydrochloride?
The InChIKey is USARXERXGOIFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3.2ClH/c1-2-6(3-8)7-4-9-5-10-7;;/h1,4-6H,3,8H2,(H,9,10);2*1H.
What are the key properties of 2-(1H-imidazol-5-yl)but-3-yn-1-amine;dihydrochloride?
2-(1H-imidazol-5-yl)but-3-yn-1-amine;dihydrochloride has a molecular weight of 208.09 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-yl)but-3-yn-1-amine;dihydrochloride is sourced from PubChem (CID 88806755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).