2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride

C6H13Cl2N3 — CID 11957601

IUPAC2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride
SMILESCl.Cl.Cn1cnc(CCN)c1
InChIInChI=1S/C6H11N3.2ClH/c1-9-4-6(2-3-7)8-5-9;;/h4-5H,2-3,7H2,1H3;2*1H
InChIKeyAGXVEALMQHTMSW-UHFFFAOYSA-N
MW198.10 g/mol
LogP0.76
Rot. Bonds2

About 2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride

2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride (PubChem CID 11957601) has the molecular formula C6H13Cl2N3 and a molecular weight of 198.10 g/mol. Its IUPAC name is 2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride
PubChem CID11957601
Molecular FormulaC6H13Cl2N3
Molecular Weight198.10 g/mol
Exact Mass197.05
IUPAC Name2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride
SMILESCl.Cl.Cn1cnc(CCN)c1
InChIInChI=1S/C6H11N3.2ClH/c1-9-4-6(2-3-7)8-5-9;;/h4-5H,2-3,7H2,1H3;2*1H
InChIKeyAGXVEALMQHTMSW-UHFFFAOYSA-N
XLogP0.76
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.10
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride?
The IUPAC name of 2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride (CID 11957601) is 2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride.
What is the SMILES notation for 2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride?
The canonical SMILES for 2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride is Cl.Cl.Cn1cnc(CCN)c1.
What is the InChIKey of 2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride?
The InChIKey is AGXVEALMQHTMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3.2ClH/c1-9-4-6(2-3-7)8-5-9;;/h4-5H,2-3,7H2,1H3;2*1H.
What are the key properties of 2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride?
2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride has a molecular weight of 198.10 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride is sourced from PubChem (CID 11957601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).