1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride

C24H26ClN3O — CID 163331868

IUPAC1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride
SMILESCc1ccccc1C[n+]1c(N)n(CCCOc2ccccc2)c2ccccc21.[Cl-]
InChIInChI=1S/C24H25N3O.ClH/c1-19-10-5-6-11-20(19)18-27-23-15-8-7-14-22(23)26(24(27)25)16-9-17-28-21-12-3-2-4-13-21;/h2-8,10-15,25H,9,16-18H2,1H3;1H
InChIKeyWHDBGNJELOQQEK-UHFFFAOYSA-N
MW407.95 g/mol
LogP1.34
Rot. Bonds7

About 1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride

1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride (PubChem CID 163331868) has the molecular formula C24H26ClN3O and a molecular weight of 407.95 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride
PubChem CID163331868
Molecular FormulaC24H26ClN3O
Molecular Weight407.95 g/mol
Exact Mass407.18
IUPAC Name1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride
SMILESCc1ccccc1C[n+]1c(N)n(CCCOc2ccccc2)c2ccccc21.[Cl-]
InChIInChI=1S/C24H25N3O.ClH/c1-19-10-5-6-11-20(19)18-27-23-15-8-7-14-22(23)26(24(27)25)16-9-17-28-21-12-3-2-4-13-21;/h2-8,10-15,25H,9,16-18H2,1H3;1H
InChIKeyWHDBGNJELOQQEK-UHFFFAOYSA-N
XLogP1.34
TPSA44.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine
CID 123132589
1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
CID 6961698
1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine
CID 11290070
1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
CID 163331869
1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride
CID 163331965
1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
CID 44660355
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 4161435
1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine
CID 3280118
(1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol
CID 40905532
1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol
CID 5128349
1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 7093397

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride?
The IUPAC name of 1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride (CID 163331868) is 1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride is Cc1ccccc1C[n+]1c(N)n(CCCOc2ccccc2)c2ccccc21.[Cl-].
What is the InChIKey of 1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride?
The InChIKey is WHDBGNJELOQQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O.ClH/c1-19-10-5-6-11-20(19)18-27-23-15-8-7-14-22(23)26(24(27)25)16-9-17-28-21-12-3-2-4-13-21;/h2-8,10-15,25H,9,16-18H2,1H3;1H.
What are the key properties of 1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride?
1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride has a molecular weight of 407.95 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride is sourced from PubChem (CID 163331868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).