2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole

C18H19ClN2 — CID 63547545

IUPAC2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole
SMILESCC(CCn1c(CCl)nc2ccccc21)c1ccccc1
InChIInChI=1S/C18H19ClN2/c1-14(15-7-3-2-4-8-15)11-12-21-17-10-6-5-9-16(17)20-18(21)13-19/h2-10,14H,11-13H2,1H3
InChIKeyUUAKLCSMMLQWAU-UHFFFAOYSA-N
MW298.82 g/mol
LogP4.97
Rot. Bonds5

About 2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole

2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole (PubChem CID 63547545) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole
PubChem CID63547545
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole
SMILESCC(CCn1c(CCl)nc2ccccc21)c1ccccc1
InChIInChI=1S/C18H19ClN2/c1-14(15-7-3-2-4-8-15)11-12-21-17-10-6-5-9-16(17)20-18(21)13-19/h2-10,14H,11-13H2,1H3
InChIKeyUUAKLCSMMLQWAU-UHFFFAOYSA-N
XLogP4.97
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 54.97
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

N-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 29075823
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005117
3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 29075881
2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole
CID 104591930
2-(chloromethyl)-1-(3,3,3-trifluoropropyl)benzimidazole
CID 63226848
2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 55135180
2-(chloromethyl)-5-methyl-3-(2-phenylpropyl)imidazo[4,5-b]pyridine
CID 104591923
2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole
CID 114128388
1-benzyl-2-[1-(1-benzylbenzimidazol-2-yl)ethyl]benzimidazole
CID 141183373
5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420298
2,5-dimethyl-1-(3-phenylbutyl)pyrrole
CID 55188447
4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate
CID 23551461

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole (CID 63547545) is 2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole is CC(CCn1c(CCl)nc2ccccc21)c1ccccc1.
What is the InChIKey of 2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole?
The InChIKey is UUAKLCSMMLQWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2/c1-14(15-7-3-2-4-8-15)11-12-21-17-10-6-5-9-16(17)20-18(21)13-19/h2-10,14H,11-13H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole?
2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole has a molecular weight of 298.82 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole is sourced from PubChem (CID 63547545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).