1-(2-benzyl-3-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol chloride

C15H21ClN2O — CID 67300022

IUPAC1-(2-benzyl-3-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol chloride
SMILESC=CC[N+]1=C(Cc2ccccc2)N(C(C)O)CC1.[Cl-]
InChIInChI=1S/C15H21N2O.ClH/c1-3-9-16-10-11-17(13(2)18)15(16)12-14-7-5-4-6-8-14;/h3-8,13,18H,1,9-12H2,2H3;1H/q+1;/p-1
InChIKeyRGZMUFARIJWDBA-UHFFFAOYSA-M
MW280.80 g/mol
LogP-1.52
Rot. Bonds5

About 1-(2-benzyl-3-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol chloride

1-(2-benzyl-3-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol chloride (PubChem CID 67300022) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-(2-benzyl-3-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol chloride.

Molecular Properties

Compound Name1-(2-benzyl-3-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol chloride
PubChem CID67300022
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name1-(2-benzyl-3-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol chloride
SMILESC=CC[N+]1=C(Cc2ccccc2)N(C(C)O)CC1.[Cl-]
InChIInChI=1S/C15H21N2O.ClH/c1-3-9-16-10-11-17(13(2)18)15(16)12-14-7-5-4-6-8-14;/h3-8,13,18H,1,9-12H2,2H3;1H/q+1;/p-1
InChIKeyRGZMUFARIJWDBA-UHFFFAOYSA-M
XLogP-1.52
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Imidazoline, 2-benzyl-1-methyl-
CID 47570
1H-Imidazolium, 4,5-dihydro-1-(2-hydroxyethyl)-2-isoheptadecyl-1-(phenylmethyl)-, chloride (1:1)
CID 105488
2-Benzyl-1-(2-phenylethyl)-4,5-dihydroimidazole;hydrochloride
CID 54602889
1-Benzyl-1-(2-hydroxyethyl)-2-tridecyl-4,5-dihydro-1H-imidazol-1-ium chloride
CID 24183968
Benzyl hydroxyethyl imidazolinium chloride
CID 87084379
2-benzyl-3-methyl-5-(trifluoromethyl)-4H-imidazol-5-ol
CID 10890566
3-Benzyl-2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydro-1h-imidazol-3-ium chloride
CID 84386
2-[1-Benzyl-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 105489
N-[2-(1-Benzyl-2-heptadecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl]octadecanimidate--hydrogen chloride (1/1)
CID 138400147
2-(2-Benzyl-4,5-dihydroimidazol-1-yl)ethanol;hydrochloride
CID 54609781
1-benzyl-2-ethyl-4,5-dihydro-1H-imidazole
CID 13554418
1-Benzyl-2-butyl-4,5-dihydroimidazole
CID 15927213

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-3-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol chloride?
The IUPAC name of 1-(2-benzyl-3-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol chloride (CID 67300022) is 1-(2-benzyl-3-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol chloride.
What is the SMILES notation for 1-(2-benzyl-3-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol chloride?
The canonical SMILES for 1-(2-benzyl-3-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol chloride is C=CC[N+]1=C(Cc2ccccc2)N(C(C)O)CC1.[Cl-].
What is the InChIKey of 1-(2-benzyl-3-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol chloride?
The InChIKey is RGZMUFARIJWDBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21N2O.ClH/c1-3-9-16-10-11-17(13(2)18)15(16)12-14-7-5-4-6-8-14;/h3-8,13,18H,1,9-12H2,2H3;1H/q+1;/p-1.
What are the key properties of 1-(2-benzyl-3-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol chloride?
1-(2-benzyl-3-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol chloride has a molecular weight of 280.80 g/mol, XLogP of -1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-3-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol chloride is sourced from PubChem (CID 67300022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).