2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole

C15H19ClN2O — CID 82335383

IUPAC2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole
SMILESC=C(C)Cn1c(CCl)nc2cc(OC(C)C)ccc21
InChIInChI=1S/C15H19ClN2O/c1-10(2)9-18-14-6-5-12(19-11(3)4)7-13(14)17-15(18)8-16/h5-7,11H,1,8-9H2,2-4H3
InChIKeyANVHCCXUMAVWRH-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.14
Rot. Bonds5

About 2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole

2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole (PubChem CID 82335383) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole
PubChem CID82335383
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole
SMILESC=C(C)Cn1c(CCl)nc2cc(OC(C)C)ccc21
InChIInChI=1S/C15H19ClN2O/c1-10(2)9-18-14-6-5-12(19-11(3)4)7-13(14)17-15(18)8-16/h5-7,11H,1,8-9H2,2-4H3
InChIKeyANVHCCXUMAVWRH-UHFFFAOYSA-N
XLogP4.14
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-propan-2-yl-5-propan-2-yloxybenzimidazole
CID 82335377
(5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol
CID 82335413
(1-methyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol
CID 82335418
[1-(2-methylprop-2-enyl)-5-propan-2-ylbenzimidazol-2-yl]methanol
CID 82334164
(1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol
CID 82335414
3-[5-ethoxy-1-(2-methylprop-2-enyl)benzimidazol-2-yl]propan-1-ol
CID 82334844
1-[5-ethoxy-1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethanamine
CID 82334728
N-methyl-2-[1-(2-methylprop-2-enyl)-5-propan-2-ylbenzimidazol-2-yl]ethanamine
CID 82334068
2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole
CID 82334561
3-[1-(2-methylpropyl)-5-propan-2-yloxybenzimidazol-2-yl]propan-1-amine
CID 82335223
[1-[3-(dimethylamino)propyl]-5-propan-2-yloxybenzimidazol-2-yl]methanol
CID 82335370
[5-fluoro-1-(2-methylprop-2-enyl)benzimidazol-2-yl]methanol
CID 82332366

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole (CID 82335383) is 2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole is C=C(C)Cn1c(CCl)nc2cc(OC(C)C)ccc21.
What is the InChIKey of 2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole?
The InChIKey is ANVHCCXUMAVWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-10(2)9-18-14-6-5-12(19-11(3)4)7-13(14)17-15(18)8-16/h5-7,11H,1,8-9H2,2-4H3.
What are the key properties of 2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole?
2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole has a molecular weight of 278.78 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2-methylprop-2-enyl)-5-propan-2-yloxybenzimidazole is sourced from PubChem (CID 82335383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).