2-(4-bromo-4-phenylbutyl)-1-methylbenzimidazole

C18H19BrN2 — CID 79757624

IUPAC2-(4-bromo-4-phenylbutyl)-1-methylbenzimidazole
SMILESCn1c(CCCC(Br)c2ccccc2)nc2ccccc21
InChIInChI=1S/C18H19BrN2/c1-21-17-12-6-5-11-16(17)20-18(21)13-7-10-15(19)14-8-3-2-4-9-14/h2-6,8-9,11-12,15H,7,10,13H2,1H3
InChIKeyXBEZDELCUNCBCZ-UHFFFAOYSA-N
MW343.27 g/mol
LogP5.03
Rot. Bonds5

About 2-(4-bromo-4-phenylbutyl)-1-methylbenzimidazole

2-(4-bromo-4-phenylbutyl)-1-methylbenzimidazole (PubChem CID 79757624) has the molecular formula C18H19BrN2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 2-(4-bromo-4-phenylbutyl)-1-methylbenzimidazole.

Molecular Properties

Compound Name2-(4-bromo-4-phenylbutyl)-1-methylbenzimidazole
PubChem CID79757624
Molecular FormulaC18H19BrN2
Molecular Weight343.27 g/mol
Exact Mass342.07
IUPAC Name2-(4-bromo-4-phenylbutyl)-1-methylbenzimidazole
SMILESCn1c(CCCC(Br)c2ccccc2)nc2ccccc21
InChIInChI=1S/C18H19BrN2/c1-21-17-12-6-5-11-16(17)20-18(21)13-7-10-15(19)14-8-3-2-4-9-14/h2-6,8-9,11-12,15H,7,10,13H2,1H3
InChIKeyXBEZDELCUNCBCZ-UHFFFAOYSA-N
XLogP5.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.27
LogP ≤ 55.03
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

1-methyl-2-[4-(1-methylbenzimidazol-2-yl)butyl]benzimidazole
CID 171320881
3-(1-methylbenzimidazol-2-yl)propan-1-ol
CID 4585215
2-(4-chlorobutyl)-1-methylbenzimidazole
CID 43142612
1-cyclopropyl-N-methyl-4-(1-methylbenzimidazol-2-yl)butan-1-amine
CID 79750805
4-(1-methylbenzimidazol-2-yl)butanoic acid;hydrochloride
CID 71828515
3-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]butan-1-amine
CID 83962051
2-(4-bromohexyl)-1-ethylbenzimidazole
CID 79751263
2-(1-methylbenzimidazol-2-yl)ethanamine;dihydrochloride
CID 45075160
4-(1-methylbenzimidazol-2-yl)-N-(2-methylpropyl)butan-1-amine
CID 79750722
3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride
CID 119889914
2-[3-(4-methoxyphenyl)propyl]-1-methylbenzimidazole
CID 11737586
4-[(1-methylbenzimidazol-2-yl)methylamino]-4-phenylbutan-1-ol
CID 111449850

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-4-phenylbutyl)-1-methylbenzimidazole?
The IUPAC name of 2-(4-bromo-4-phenylbutyl)-1-methylbenzimidazole (CID 79757624) is 2-(4-bromo-4-phenylbutyl)-1-methylbenzimidazole.
What is the SMILES notation for 2-(4-bromo-4-phenylbutyl)-1-methylbenzimidazole?
The canonical SMILES for 2-(4-bromo-4-phenylbutyl)-1-methylbenzimidazole is Cn1c(CCCC(Br)c2ccccc2)nc2ccccc21.
What is the InChIKey of 2-(4-bromo-4-phenylbutyl)-1-methylbenzimidazole?
The InChIKey is XBEZDELCUNCBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2/c1-21-17-12-6-5-11-16(17)20-18(21)13-7-10-15(19)14-8-3-2-4-9-14/h2-6,8-9,11-12,15H,7,10,13H2,1H3.
What are the key properties of 2-(4-bromo-4-phenylbutyl)-1-methylbenzimidazole?
2-(4-bromo-4-phenylbutyl)-1-methylbenzimidazole has a molecular weight of 343.27 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-4-phenylbutyl)-1-methylbenzimidazole is sourced from PubChem (CID 79757624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).