2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride

C13H21BrClN3O2 — CID 139581107

IUPAC2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride
SMILESCCn1c(CN)[n+](CCO)c2ccc(OC)cc21.Cl.[Br-]
InChIInChI=1S/C13H20N3O2.BrH.ClH/c1-3-15-12-8-10(18-2)4-5-11(12)16(6-7-17)13(15)9-14;;/h4-5,8,17H,3,6-7,9,14H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyDBCOYXJZZYZTFW-UHFFFAOYSA-M
MW366.69 g/mol
LogP-2.17
Rot. Bonds5

About 2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride

2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride (PubChem CID 139581107) has the molecular formula C13H21BrClN3O2 and a molecular weight of 366.69 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride
PubChem CID139581107
Molecular FormulaC13H21BrClN3O2
Molecular Weight366.69 g/mol
Exact Mass365.05
IUPAC Name2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride
SMILESCCn1c(CN)[n+](CCO)c2ccc(OC)cc21.Cl.[Br-]
InChIInChI=1S/C13H20N3O2.BrH.ClH/c1-3-15-12-8-10(18-2)4-5-11(12)16(6-7-17)13(15)9-14;;/h4-5,8,17H,3,6-7,9,14H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyDBCOYXJZZYZTFW-UHFFFAOYSA-M
XLogP-2.17
TPSA64.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.69
LogP ≤ 5-2.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 86582968
tert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate
CID 157315530
3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium
CID 153134341
2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane
CID 145421512
2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide
CID 159963271
(1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide
CID 87324431
3-amino-N-[[3-ethyl-5-methoxy-1-(2-methylsulfanylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 139580770
2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione
CID 122417567
(E)-4-[[(3S,3aR,6S,6aR)-6-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,2-difluorobut-3-enoic acid
CID 139469906
2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid
CID 134560722
[1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
CID 53258014
(1-ethyl-5-methoxybenzimidazol-2-yl)methanamine
CID 80503172

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride?
The IUPAC name of 2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride (CID 139581107) is 2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride.
What is the SMILES notation for 2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride?
The canonical SMILES for 2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride is CCn1c(CN)[n+](CCO)c2ccc(OC)cc21.Cl.[Br-].
What is the InChIKey of 2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride?
The InChIKey is DBCOYXJZZYZTFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20N3O2.BrH.ClH/c1-3-15-12-8-10(18-2)4-5-11(12)16(6-7-17)13(15)9-14;;/h4-5,8,17H,3,6-7,9,14H2,1-2H3;2*1H/q+1;;/p-1.
What are the key properties of 2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride?
2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride has a molecular weight of 366.69 g/mol, XLogP of -2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride is sourced from PubChem (CID 139581107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).