5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride

C12H19ClN2 — CID 162333788

IUPAC5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride
SMILESCl.c1ncc(CC2CC3CCCC3C2)[nH]1
InChIInChI=1S/C12H18N2.ClH/c1-2-10-4-9(5-11(10)3-1)6-12-7-13-8-14-12;/h7-11H,1-6H2,(H,13,14);1H
InChIKeyQWIINHOGABELOH-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.20
Rot. Bonds2

About 5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride

5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride (PubChem CID 162333788) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride
PubChem CID162333788
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride
SMILESCl.c1ncc(CC2CC3CCCC3C2)[nH]1
InChIInChI=1S/C12H18N2.ClH/c1-2-10-4-9(5-11(10)3-1)6-12-7-13-8-14-12;/h7-11H,1-6H2,(H,13,14);1H
InChIKeyQWIINHOGABELOH-UHFFFAOYSA-N
XLogP3.20
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole
CID 59976346
(3R)-3-(1H-imidazol-5-ylmethyl)piperidine;dihydrochloride
CID 169426845
4-(1H-imidazol-5-ylmethyl)piperidine
CID 3035842
1-ethyl-4-(1H-imidazol-5-ylmethyl)piperidine
CID 11164099
5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole
CID 20711765
(3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine
CID 59880780
4-(1H-imidazol-5-ylmethyl)-1-propan-2-ylpiperidine;dihydrobromide
CID 11210868
5-[(3-ethylcyclohex-3-en-1-yl)methyl]-1H-imidazole
CID 118055412
2-cyclobutyl-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 115690231
[(3R)-3-(1H-imidazol-5-ylmethyl)piperidin-1-yl]-methylborinic acid
CID 59880709
5-[(3-cyclobutylcyclohex-2-en-1-yl)methyl]-1H-imidazole;molecular hydrogen
CID 142171949
5-[[(1S)-3-cyclopropylcyclohex-2-en-1-yl]methyl]-1H-imidazole
CID 129362256

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride?
The IUPAC name of 5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride (CID 162333788) is 5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride.
What is the SMILES notation for 5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride?
The canonical SMILES for 5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride is Cl.c1ncc(CC2CC3CCCC3C2)[nH]1.
What is the InChIKey of 5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride?
The InChIKey is QWIINHOGABELOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2.ClH/c1-2-10-4-9(5-11(10)3-1)6-12-7-13-8-14-12;/h7-11H,1-6H2,(H,13,14);1H.
What are the key properties of 5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride?
5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride has a molecular weight of 226.75 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride is sourced from PubChem (CID 162333788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).