1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole

C18H19BrN2 — CID 17000378

IUPAC1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole
SMILESCC(C)(C)c1nc2ccccc2n1Cc1cccc(Br)c1
InChIInChI=1S/C18H19BrN2/c1-18(2,3)17-20-15-9-4-5-10-16(15)21(17)12-13-7-6-8-14(19)11-13/h4-11H,12H2,1-3H3
InChIKeyQVNOTSURIAYVMD-UHFFFAOYSA-N
MW343.27 g/mol
LogP5.14
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole

1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole (PubChem CID 17000378) has the molecular formula C18H19BrN2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole
PubChem CID17000378
Molecular FormulaC18H19BrN2
Molecular Weight343.27 g/mol
Exact Mass342.07
IUPAC Name1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole
SMILESCC(C)(C)c1nc2ccccc2n1Cc1cccc(Br)c1
InChIInChI=1S/C18H19BrN2/c1-18(2,3)17-20-15-9-4-5-10-16(15)21(17)12-13-7-6-8-14(19)11-13/h4-11H,12H2,1-3H3
InChIKeyQVNOTSURIAYVMD-UHFFFAOYSA-N
XLogP5.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.27
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
CID 63545927
2-benzhydryl-1-[(3-bromophenyl)methyl]benzimidazole
CID 16987217
1-[(3-bromophenyl)methyl]-2-propylbenzimidazole
CID 115569313
2-(3-bromophenyl)-1-[(3-bromophenyl)methyl]benzimidazole
CID 4624826
1-[(3-bromophenyl)methyl]-2-phenylbenzimidazole
CID 17000494
2-(4-bromophenyl)-1-[(3-bromophenyl)methyl]benzimidazole
CID 17001152
2-tert-butyl-1-(naphthalen-1-ylmethyl)benzimidazole
CID 18811357
2-[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]propan-2-amine
CID 54757246
2-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]benzimidazole
CID 18811353
N-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]propanamide
CID 16974270
2-(4-bromophenyl)-1-[(3-methylphenyl)methyl]benzimidazole
CID 17001142
2-(3-bromophenyl)-1-[(4-bromophenyl)methyl]benzimidazole
CID 17001838

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole (CID 17000378) is 1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole is CC(C)(C)c1nc2ccccc2n1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole?
The InChIKey is QVNOTSURIAYVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2/c1-18(2,3)17-20-15-9-4-5-10-16(15)21(17)12-13-7-6-8-14(19)11-13/h4-11H,12H2,1-3H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole?
1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole has a molecular weight of 343.27 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole is sourced from PubChem (CID 17000378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).