N-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride

C19H22BrCl2N3O — CID 45260712

IUPACN-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride
SMILESCOc1ccc(Br)cc1-c1ncc(CN(C)Cc2ccccc2)[nH]1.Cl.Cl
InChIInChI=1S/C19H20BrN3O.2ClH/c1-23(12-14-6-4-3-5-7-14)13-16-11-21-19(22-16)17-10-15(20)8-9-18(17)24-2;;/h3-11H,12-13H2,1-2H3,(H,21,22);2*1H
InChIKeyWJXNGKJDONHSEJ-UHFFFAOYSA-N
MW459.22 g/mol
LogP5.32
Rot. Bonds6

About N-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride

N-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride (PubChem CID 45260712) has the molecular formula C19H22BrCl2N3O and a molecular weight of 459.22 g/mol. Its IUPAC name is N-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride
PubChem CID45260712
Molecular FormulaC19H22BrCl2N3O
Molecular Weight459.22 g/mol
Exact Mass457.03
IUPAC NameN-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride
SMILESCOc1ccc(Br)cc1-c1ncc(CN(C)Cc2ccccc2)[nH]1.Cl.Cl
InChIInChI=1S/C19H20BrN3O.2ClH/c1-23(12-14-6-4-3-5-7-14)13-16-11-21-19(22-16)17-10-15(20)8-9-18(17)24-2;;/h3-11H,12-13H2,1-2H3,(H,21,22);2*1H
InChIKeyWJXNGKJDONHSEJ-UHFFFAOYSA-N
XLogP5.32
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.22
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride?
The IUPAC name of N-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride (CID 45260712) is N-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride.
What is the SMILES notation for N-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride?
The canonical SMILES for N-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride is COc1ccc(Br)cc1-c1ncc(CN(C)Cc2ccccc2)[nH]1.Cl.Cl.
What is the InChIKey of N-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride?
The InChIKey is WJXNGKJDONHSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O.2ClH/c1-23(12-14-6-4-3-5-7-14)13-16-11-21-19(22-16)17-10-15(20)8-9-18(17)24-2;;/h3-11H,12-13H2,1-2H3,(H,21,22);2*1H.
What are the key properties of N-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride?
N-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride has a molecular weight of 459.22 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride is sourced from PubChem (CID 45260712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).