1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine

C13H16BrN3O2 — CID 63378781

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine
SMILESCOc1cc(Br)c(CNCc2cnc[nH]2)cc1OC
InChIInChI=1S/C13H16BrN3O2/c1-18-12-3-9(11(14)4-13(12)19-2)5-15-6-10-7-16-8-17-10/h3-4,7-8,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyMTTSJWOJLKTHBK-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.48
Rot. Bonds6

About 1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine

1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine (PubChem CID 63378781) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine
PubChem CID63378781
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine
SMILESCOc1cc(Br)c(CNCc2cnc[nH]2)cc1OC
InChIInChI=1S/C13H16BrN3O2/c1-18-12-3-9(11(14)4-13(12)19-2)5-15-6-10-7-16-8-17-10/h3-4,7-8,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyMTTSJWOJLKTHBK-UHFFFAOYSA-N
XLogP2.48
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-imidazol-5-ylmethyl)-1-(2,3,4-trimethoxyphenyl)methanamine
CID 63002008
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114698588
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 43220838
5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline
CID 62761956
N-(1H-imidazol-5-ylmethyl)-1-(2-methoxy-3-pyridinyl)methanamine
CID 62763558
2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline
CID 62762289
1-(1H-imidazol-5-yl)-N-[(2-methoxynaphthalen-1-yl)methyl]methanamine
CID 62998840
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 43220575
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66535683
1-(2-ethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine
CID 63000716
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538635

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine (CID 63378781) is 1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine is COc1cc(Br)c(CNCc2cnc[nH]2)cc1OC.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine?
The InChIKey is MTTSJWOJLKTHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-18-12-3-9(11(14)4-13(12)19-2)5-15-6-10-7-16-8-17-10/h3-4,7-8,15H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine?
1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine has a molecular weight of 326.19 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine is sourced from PubChem (CID 63378781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).