4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole

C14H18BrN3O — CID 107058155

IUPAC4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole
SMILESCOc1cccc(CC(CBr)Cc2cn(C)nn2)c1
InChIInChI=1S/C14H18BrN3O/c1-18-10-13(16-17-18)7-12(9-15)6-11-4-3-5-14(8-11)19-2/h3-5,8,10,12H,6-7,9H2,1-2H3
InChIKeyXAGDEGWAAGGRMB-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.62
Rot. Bonds6

About 4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole

4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole (PubChem CID 107058155) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole
PubChem CID107058155
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole
SMILESCOc1cccc(CC(CBr)Cc2cn(C)nn2)c1
InChIInChI=1S/C14H18BrN3O/c1-18-10-13(16-17-18)7-12(9-15)6-11-4-3-5-14(8-11)19-2/h3-5,8,10,12H,6-7,9H2,1-2H3
InChIKeyXAGDEGWAAGGRMB-UHFFFAOYSA-N
XLogP2.62
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methoxyphenyl)methyl]-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107052825
N-ethyl-2-[(3-methoxyphenyl)methyl]-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107053022
4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole
CID 107058130
2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 103698589
2-[(4-methoxyphenyl)methyl]-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107052817
2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107053010
5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
CID 66043139
1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene
CID 66043341
1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene
CID 66041331
1-[2-(bromomethyl)-5-methoxypentyl]-3-methoxybenzene
CID 66041333
4-[2-(bromomethyl)pentyl]-1-methyltriazole
CID 107058112
2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene
CID 66043340

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole?
The IUPAC name of 4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole (CID 107058155) is 4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole.
What is the SMILES notation for 4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole?
The canonical SMILES for 4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole is COc1cccc(CC(CBr)Cc2cn(C)nn2)c1.
What is the InChIKey of 4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole?
The InChIKey is XAGDEGWAAGGRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-18-10-13(16-17-18)7-12(9-15)6-11-4-3-5-14(8-11)19-2/h3-5,8,10,12H,6-7,9H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole?
4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole has a molecular weight of 324.22 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole is sourced from PubChem (CID 107058155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).