N-[[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]methyl]-N-methyloxan-4-amine

C20H22BrN3O — CID 11553095

IUPACN-[[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]methyl]-N-methyloxan-4-amine
SMILESCN(Cc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1)C1CCOCC1
InChIInChI=1S/C20H22BrN3O/c1-24(17-8-10-25-11-9-17)13-14-2-4-15(5-3-14)20-22-18-7-6-16(21)12-19(18)23-20/h2-7,12,17H,8-11,13H2,1H3,(H,22,23)
InChIKeyOQVPMZICZMOHDM-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.60
Rot. Bonds4

About N-[[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]methyl]-N-methyloxan-4-amine

N-[[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]methyl]-N-methyloxan-4-amine (PubChem CID 11553095) has the molecular formula C20H22BrN3O and a molecular weight of 400.32 g/mol. Its IUPAC name is N-[[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]methyl]-N-methyloxan-4-amine.

Molecular Properties

Compound NameN-[[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]methyl]-N-methyloxan-4-amine
PubChem CID11553095
Molecular FormulaC20H22BrN3O
Molecular Weight400.32 g/mol
Exact Mass399.09
IUPAC NameN-[[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]methyl]-N-methyloxan-4-amine
SMILESCN(Cc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1)C1CCOCC1
InChIInChI=1S/C20H22BrN3O/c1-24(17-8-10-25-11-9-17)13-14-2-4-15(5-3-14)20-22-18-7-6-16(21)12-19(18)23-20/h2-7,12,17H,8-11,13H2,1H3,(H,22,23)
InChIKeyOQVPMZICZMOHDM-UHFFFAOYSA-N
XLogP4.60
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine
CID 11516627
6-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)-1H-benzimidazole
CID 64723325
1-[4-[[2-[4-[6-[[4-[(dimethylamino)methyl]phenyl]methoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine
CID 138649430
6-bromo-2-(3-bromophenyl)-1H-benzimidazole
CID 64722123
2-[4-(6-bromo-1H-benzimidazol-2-yl)phenoxy]ethanol
CID 103597094
1-[4-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]ethanone
CID 103597100
6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole
CID 103597099
2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine
CID 82731856
6-bromo-2-[4-(2-fluorophenyl)phenyl]-1H-benzimidazole
CID 66841439
4-[[2-[4-[6-[4-(dimethylamino)cyclohexyl]oxy-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylcyclohexan-1-amine
CID 138649696
2-[4-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
CID 139235315
3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 118624443

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]methyl]-N-methyloxan-4-amine?
The IUPAC name of N-[[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]methyl]-N-methyloxan-4-amine (CID 11553095) is N-[[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]methyl]-N-methyloxan-4-amine.
What is the SMILES notation for N-[[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]methyl]-N-methyloxan-4-amine?
The canonical SMILES for N-[[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]methyl]-N-methyloxan-4-amine is CN(Cc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1)C1CCOCC1.
What is the InChIKey of N-[[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]methyl]-N-methyloxan-4-amine?
The InChIKey is OQVPMZICZMOHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O/c1-24(17-8-10-25-11-9-17)13-14-2-4-15(5-3-14)20-22-18-7-6-16(21)12-19(18)23-20/h2-7,12,17H,8-11,13H2,1H3,(H,22,23).
What are the key properties of N-[[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]methyl]-N-methyloxan-4-amine?
N-[[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]methyl]-N-methyloxan-4-amine has a molecular weight of 400.32 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]methyl]-N-methyloxan-4-amine is sourced from PubChem (CID 11553095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).