2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine

C27H30BrN3O — CID 19353941

IUPAC2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCc1cc(C)cc(-c2nc3ccc(OC(C)CN(C)C)cc3n2Cc2ccccc2Br)c1
InChIInChI=1S/C27H30BrN3O/c1-18-12-19(2)14-22(13-18)27-29-25-11-10-23(32-20(3)16-30(4)5)15-26(25)31(27)17-21-8-6-7-9-24(21)28/h6-15,20H,16-17H2,1-5H3
InChIKeyYOKWQYIVTIDVMY-UHFFFAOYSA-N
MW492.46 g/mol
LogP6.46
Rot. Bonds7

About 2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine

2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine (PubChem CID 19353941) has the molecular formula C27H30BrN3O and a molecular weight of 492.46 g/mol. Its IUPAC name is 2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine
PubChem CID19353941
Molecular FormulaC27H30BrN3O
Molecular Weight492.46 g/mol
Exact Mass491.16
IUPAC Name2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCc1cc(C)cc(-c2nc3ccc(OC(C)CN(C)C)cc3n2Cc2ccccc2Br)c1
InChIInChI=1S/C27H30BrN3O/c1-18-12-19(2)14-22(13-18)27-29-25-11-10-23(32-20(3)16-30(4)5)15-26(25)31(27)17-21-8-6-7-9-24(21)28/h6-15,20H,16-17H2,1-5H3
InChIKeyYOKWQYIVTIDVMY-UHFFFAOYSA-N
XLogP6.46
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(2-bromophenyl)methyl]-2-(3-methylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine
CID 19353970
3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine
CID 19353975
1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine
CID 19353955
3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol
CID 19354011
2-[3-benzyl-2-(3,5-diphenylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylethanamine
CID 102328531
2-(3-methylphenyl)-1-[(2-methylphenyl)methyl]benzimidazole
CID 17000755
3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine
CID 19353977
N-[2-[3-benzyl-2-(3-methylphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine
CID 19354031
1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082034
2-(3-bromophenyl)-1-[(2-methylphenyl)methyl]benzimidazole
CID 4202224
1-benzyl-2-(4-methoxyphenyl)-6-methylbenzimidazole
CID 45104451
N,N-dibenzyl-2-[3-benzyl-2-(3-methylphenyl)benzimidazol-5-yl]oxyethanamine
CID 19353943

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine (CID 19353941) is 2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine is Cc1cc(C)cc(-c2nc3ccc(OC(C)CN(C)C)cc3n2Cc2ccccc2Br)c1.
What is the InChIKey of 2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine?
The InChIKey is YOKWQYIVTIDVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O/c1-18-12-19(2)14-22(13-18)27-29-25-11-10-23(32-20(3)16-30(4)5)15-26(25)31(27)17-21-8-6-7-9-24(21)28/h6-15,20H,16-17H2,1-5H3.
What are the key properties of 2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine?
2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine has a molecular weight of 492.46 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 19353941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).