2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride

C11H13ClN2O2 — CID 3086486

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.c1cc2c(cc1CC1=NCCN1)OCO2
InChIInChI=1S/C11H12N2O2.ClH/c1-2-9-10(15-7-14-9)5-8(1)6-11-12-3-4-13-11;/h1-2,5H,3-4,6-7H2,(H,12,13);1H
InChIKeyPMTRRXKEMGZQIL-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.38
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride

2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride (PubChem CID 3086486) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride
PubChem CID3086486
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.c1cc2c(cc1CC1=NCCN1)OCO2
InChIInChI=1S/C11H12N2O2.ClH/c1-2-9-10(15-7-14-9)5-8(1)6-11-12-3-4-13-11;/h1-2,5H,3-4,6-7H2,(H,12,13);1H
InChIKeyPMTRRXKEMGZQIL-UHFFFAOYSA-N
XLogP1.38
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride (CID 3086486) is 2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride is Cl.c1cc2c(cc1CC1=NCCN1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride?
The InChIKey is PMTRRXKEMGZQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.ClH/c1-2-9-10(15-7-14-9)5-8(1)6-11-12-3-4-13-11;/h1-2,5H,3-4,6-7H2,(H,12,13);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride?
2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride has a molecular weight of 240.69 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride is sourced from PubChem (CID 3086486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).