1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine

C13H17BrN4O — CID 102947338

IUPAC1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1OCc1ncnn1C
InChIInChI=1S/C13H17BrN4O/c1-9(15-2)11-5-4-10(14)6-12(11)19-7-13-16-8-17-18(13)3/h4-6,8-9,15H,7H2,1-3H3
InChIKeyBYIYVJGVSFBDNQ-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.44
Rot. Bonds5

About 1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine

1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine (PubChem CID 102947338) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine
PubChem CID102947338
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1OCc1ncnn1C
InChIInChI=1S/C13H17BrN4O/c1-9(15-2)11-5-4-10(14)6-12(11)19-7-13-16-8-17-18(13)3/h4-6,8-9,15H,7H2,1-3H3
InChIKeyBYIYVJGVSFBDNQ-UHFFFAOYSA-N
XLogP2.44
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-bromo-2-[(1-methylimidazol-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947321
1-[4-bromo-2-[(5-chloro-1-methylimidazol-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947322
1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947360
1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine
CID 102947422
1-[4-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947555
1-[4-bromo-2-[(3-ethylimidazol-4-yl)methoxy]phenyl]-N-methylethanamine
CID 102947375
1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine
CID 102947591
(1S)-1-[4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol
CID 79013751
(1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine
CID 102946997
1-[4-bromo-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]-N-methylethanamine
CID 102947315
1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine
CID 102947565
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 82975373

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine (CID 102947338) is 1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine is CNC(C)c1ccc(Br)cc1OCc1ncnn1C.
What is the InChIKey of 1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine?
The InChIKey is BYIYVJGVSFBDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-9(15-2)11-5-4-10(14)6-12(11)19-7-13-16-8-17-18(13)3/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of 1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine?
1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine has a molecular weight of 325.21 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine is sourced from PubChem (CID 102947338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).