1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol

C17H20N3O2+ — CID 4982648

IUPAC1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
SMILESC[n+]1c(N)n(CC(O)COc2ccccc2)c2ccccc21
InChIInChI=1S/C17H19N3O2/c1-19-15-9-5-6-10-16(15)20(17(19)18)11-13(21)12-22-14-7-3-2-4-8-14/h2-10,13,18,21H,11-12H2,1H3/p+1
InChIKeyVEDNAASDVOTMIR-UHFFFAOYSA-O
MW298.37 g/mol
LogP1.49
Rot. Bonds5

About 1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol

1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol (PubChem CID 4982648) has the molecular formula C17H20N3O2+ and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
PubChem CID4982648
Molecular FormulaC17H20N3O2+
Molecular Weight298.37 g/mol
Exact Mass298.16
IUPAC Name1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
SMILESC[n+]1c(N)n(CC(O)COc2ccccc2)c2ccccc21
InChIInChI=1S/C17H19N3O2/c1-19-15-9-5-6-10-16(15)20(17(19)18)11-13(21)12-22-14-7-3-2-4-8-14/h2-10,13,18,21H,11-12H2,1H3/p+1
InChIKeyVEDNAASDVOTMIR-UHFFFAOYSA-O
XLogP1.49
TPSA64.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 7093397
1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 2885369
1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol
CID 5128349
(2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 806367
(2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 851132
1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 3149707
(2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 1145516
1-(4-fluorophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 146050933
1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 2885214
(2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 709289
1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 2885213
1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 15992180

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol?
The IUPAC name of 1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol (CID 4982648) is 1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for 1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol is C[n+]1c(N)n(CC(O)COc2ccccc2)c2ccccc21.
What is the InChIKey of 1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol?
The InChIKey is VEDNAASDVOTMIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3O2/c1-19-15-9-5-6-10-16(15)20(17(19)18)11-13(21)12-22-14-7-3-2-4-8-14/h2-10,13,18,21H,11-12H2,1H3/p+1.
What are the key properties of 1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol?
1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol has a molecular weight of 298.37 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 4982648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).