3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline

C11H13BrN4O — CID 82858152

IUPAC3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCOc1cc(Br)cc(NCc2cn(C)nn2)c1
InChIInChI=1S/C11H13BrN4O/c1-16-7-10(14-15-16)6-13-9-3-8(12)4-11(5-9)17-2/h3-5,7,13H,6H2,1-2H3
InChIKeyRCIJGVACQXOYBL-UHFFFAOYSA-N
MW297.16 g/mol
LogP2.20
Rot. Bonds4

About 3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline

3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline (PubChem CID 82858152) has the molecular formula C11H13BrN4O and a molecular weight of 297.16 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
PubChem CID82858152
Molecular FormulaC11H13BrN4O
Molecular Weight297.16 g/mol
Exact Mass296.03
IUPAC Name3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCOc1cc(Br)cc(NCc2cn(C)nn2)c1
InChIInChI=1S/C11H13BrN4O/c1-16-7-10(14-15-16)6-13-9-3-8(12)4-11(5-9)17-2/h3-5,7,13H,6H2,1-2H3
InChIKeyRCIJGVACQXOYBL-UHFFFAOYSA-N
XLogP2.20
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62757012
3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol
CID 82857842
3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 178189717
3-bromo-5-methoxy-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 114015385
3-bromo-5-methoxy-N-(quinolin-2-ylmethyl)aniline
CID 82860064
3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline
CID 82860183
3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755413
3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755449
N-methoxy-1-(1-methyltriazol-4-yl)methanamine
CID 82707197
3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline
CID 82868129
3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline
CID 82868424
3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline
CID 82860190

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline (CID 82858152) is 3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline is COc1cc(Br)cc(NCc2cn(C)nn2)c1.
What is the InChIKey of 3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline?
The InChIKey is RCIJGVACQXOYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O/c1-16-7-10(14-15-16)6-13-9-3-8(12)4-11(5-9)17-2/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline?
3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline has a molecular weight of 297.16 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 82858152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).