[3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol

C12H17N2O+ — CID 4066513

IUPAC[3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol
SMILESCC(C)C[n+]1c(CO)[nH]c2ccccc21
InChIInChI=1S/C12H16N2O/c1-9(2)7-14-11-6-4-3-5-10(11)13-12(14)8-15/h3-6,9,15H,7-8H2,1-2H3/p+1
InChIKeyJEYWGUJVFOUABW-UHFFFAOYSA-O
MW205.28 g/mol
LogP1.60
Rot. Bonds3

About [3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol

[3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol (PubChem CID 4066513) has the molecular formula C12H17N2O+ and a molecular weight of 205.28 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol
PubChem CID4066513
Molecular FormulaC12H17N2O+
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name[3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol
SMILESCC(C)C[n+]1c(CO)[nH]c2ccccc21
InChIInChI=1S/C12H16N2O/c1-9(2)7-14-11-6-4-3-5-10(11)13-12(14)8-15/h3-6,9,15H,7-8H2,1-2H3/p+1
InChIKeyJEYWGUJVFOUABW-UHFFFAOYSA-O
XLogP1.60
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol 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

2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium
CID 4746489
[3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4994688
[3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol
CID 4247359
3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium
CID 4740083
[3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol
CID 4747082
2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol
CID 3577289
2,3-dipropyl-1H-benzimidazol-3-ium
CID 4747060
3-(3-phenylprop-2-enyl)-2-propan-2-yl-1H-benzimidazol-3-ium
CID 4747164
2,3-bis(2-methoxyethyl)-1H-benzimidazol-3-ium
CID 141358533
2-benzyl-3-ethyl-1H-benzimidazol-3-ium
CID 5212217
3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
CID 4105712
2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium
CID 3606366

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol?
The IUPAC name of [3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol (CID 4066513) is [3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol.
What is the SMILES notation for [3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol?
The canonical SMILES for [3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol is CC(C)C[n+]1c(CO)[nH]c2ccccc21.
What is the InChIKey of [3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol?
The InChIKey is JEYWGUJVFOUABW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O/c1-9(2)7-14-11-6-4-3-5-10(11)13-12(14)8-15/h3-6,9,15H,7-8H2,1-2H3/p+1.
What are the key properties of [3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol?
[3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol has a molecular weight of 205.28 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol is sourced from PubChem (CID 4066513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).