2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole

C17H17ClN2 — CID 43325834

IUPAC2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(-c2cccc(CCl)c2)nc2ccccc21
InChIInChI=1S/C17H17ClN2/c1-12(2)20-16-9-4-3-8-15(16)19-17(20)14-7-5-6-13(10-14)11-18/h3-10,12H,11H2,1-2H3
InChIKeyWIMIRPLYPALCFA-UHFFFAOYSA-N
MW284.79 g/mol
LogP5.02
Rot. Bonds3

About 2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole

2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole (PubChem CID 43325834) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole
PubChem CID43325834
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(-c2cccc(CCl)c2)nc2ccccc21
InChIInChI=1S/C17H17ClN2/c1-12(2)20-16-9-4-3-8-15(16)19-17(20)14-7-5-6-13(10-14)11-18/h3-10,12H,11H2,1-2H3
InChIKeyWIMIRPLYPALCFA-UHFFFAOYSA-N
XLogP5.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.79
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole
CID 63539997
3-(1-propan-2-ylbenzimidazol-2-yl)aniline
CID 4605444
2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole
CID 62388285
[5-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridinyl]methanol
CID 163530387
2-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-amine
CID 82144800
2-amino-4-(1-propan-2-ylbenzimidazol-2-yl)phenol
CID 136872074
2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole
CID 10827803
1-(2-deuteriopropan-2-yl)-2-phenylbenzimidazole
CID 166563925
4-(1-propan-2-ylbenzimidazol-2-yl)benzoic acid
CID 4915596
2-[2-(3-chlorophenyl)-1-propan-2-ylbenzimidazol-5-yl]acetic acid
CID 82142151
2-(2,4-dimethylphenyl)-1-propan-2-ylbenzimidazole
CID 46310533
3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline
CID 65346686

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole?
The IUPAC name of 2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole (CID 43325834) is 2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole?
The canonical SMILES for 2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole is CC(C)n1c(-c2cccc(CCl)c2)nc2ccccc21.
What is the InChIKey of 2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole?
The InChIKey is WIMIRPLYPALCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-12(2)20-16-9-4-3-8-15(16)19-17(20)14-7-5-6-13(10-14)11-18/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole?
2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole has a molecular weight of 284.79 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 43325834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).