1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine

C27H30BrN3O — CID 19353955

IUPAC1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine
SMILESCc1ccc(-c2nc3ccc(OCC(C)N(C)C)cc3n2Cc2ccccc2Br)cc1C
InChIInChI=1S/C27H30BrN3O/c1-18-10-11-21(14-19(18)2)27-29-25-13-12-23(32-17-20(3)30(4)5)15-26(25)31(27)16-22-8-6-7-9-24(22)28/h6-15,20H,16-17H2,1-5H3
InChIKeyVCHWHFKYLLTFFN-UHFFFAOYSA-N
MW492.46 g/mol
LogP6.46
Rot. Bonds7

About 1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine

1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine (PubChem CID 19353955) has the molecular formula C27H30BrN3O and a molecular weight of 492.46 g/mol. Its IUPAC name is 1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Name1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine
PubChem CID19353955
Molecular FormulaC27H30BrN3O
Molecular Weight492.46 g/mol
Exact Mass491.16
IUPAC Name1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine
SMILESCc1ccc(-c2nc3ccc(OCC(C)N(C)C)cc3n2Cc2ccccc2Br)cc1C
InChIInChI=1S/C27H30BrN3O/c1-18-10-11-21(14-19(18)2)27-29-25-13-12-23(32-17-20(3)30(4)5)15-26(25)31(27)16-22-8-6-7-9-24(22)28/h6-15,20H,16-17H2,1-5H3
InChIKeyVCHWHFKYLLTFFN-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
2-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine
CID 19353941
3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine
CID 19353977
N,N-dimethyl-1-naphthalen-2-yloxypropan-2-amine
CID 4189894
N-[2-[3-benzyl-2-(3-methylphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine
CID 19354031
2-(3-bromophenyl)-1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazole
CID 17001892
2-[3-benzyl-2-(3,5-diphenylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylethanamine
CID 102328531
2-(3-bromophenyl)-1-[(2-methylphenyl)methyl]benzimidazole
CID 4202224
2-(3,4-dimethylphenyl)-6-methoxy-1-phenylbenzimidazole
CID 19354019
1-[6-[2-(dimethylamino)propoxy]acridin-3-yl]oxy-N,N-dimethylpropan-2-amine;iron
CID 88751664
N,N-dibenzyl-2-[3-benzyl-2-(3-methylphenyl)benzimidazol-5-yl]oxyethanamine
CID 19353943

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine?
The IUPAC name of 1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine (CID 19353955) is 1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine.
What is the SMILES notation for 1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine?
The canonical SMILES for 1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine is Cc1ccc(-c2nc3ccc(OCC(C)N(C)C)cc3n2Cc2ccccc2Br)cc1C.
What is the InChIKey of 1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine?
The InChIKey is VCHWHFKYLLTFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O/c1-18-10-11-21(14-19(18)2)27-29-25-13-12-23(32-17-20(3)30(4)5)15-26(25)31(27)16-22-8-6-7-9-24(22)28/h6-15,20H,16-17H2,1-5H3.
What are the key properties of 1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine?
1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-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 1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 19353955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).