2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride

C12H15ClN2O2 — CID 3086492

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.c1cc2c(cc1CCC1=NCCN1)OCO2
InChIInChI=1S/C12H14N2O2.ClH/c1-3-10-11(16-8-15-10)7-9(1)2-4-12-13-5-6-14-12;/h1,3,7H,2,4-6,8H2,(H,13,14);1H
InChIKeyGSTYEFJNWLLTLQ-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.77
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride

2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride (PubChem CID 3086492) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride
PubChem CID3086492
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.c1cc2c(cc1CCC1=NCCN1)OCO2
InChIInChI=1S/C12H14N2O2.ClH/c1-3-10-11(16-8-15-10)7-9(1)2-4-12-13-5-6-14-12;/h1,3,7H,2,4-6,8H2,(H,13,14);1H
InChIKeyGSTYEFJNWLLTLQ-UHFFFAOYSA-N
XLogP1.77
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride (CID 3086492) is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride is Cl.c1cc2c(cc1CCC1=NCCN1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride?
The InChIKey is GSTYEFJNWLLTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.ClH/c1-3-10-11(16-8-15-10)7-9(1)2-4-12-13-5-6-14-12;/h1,3,7H,2,4-6,8H2,(H,13,14);1H.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride?
2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride has a molecular weight of 254.72 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride is sourced from PubChem (CID 3086492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).