[1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine

C12H15BrN4O2 — CID 104708429

IUPAC[1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine
SMILESCOc1ccc(OCCn2cc(CN)nn2)c(Br)c1
InChIInChI=1S/C12H15BrN4O2/c1-18-10-2-3-12(11(13)6-10)19-5-4-17-8-9(7-14)15-16-17/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyMBJGXYDPNPXICT-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.59
Rot. Bonds6

About [1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine

[1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine (PubChem CID 104708429) has the molecular formula C12H15BrN4O2 and a molecular weight of 327.18 g/mol. Its IUPAC name is [1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine
PubChem CID104708429
Molecular FormulaC12H15BrN4O2
Molecular Weight327.18 g/mol
Exact Mass326.04
IUPAC Name[1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine
SMILESCOc1ccc(OCCn2cc(CN)nn2)c(Br)c1
InChIInChI=1S/C12H15BrN4O2/c1-18-10-2-3-12(11(13)6-10)19-5-4-17-8-9(7-14)15-16-17/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyMBJGXYDPNPXICT-UHFFFAOYSA-N
XLogP1.59
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-bromo-4-methoxyphenoxy)ethyl]pyrazol-3-amine
CID 104706819
[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 65326569
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole
CID 62399543
[1-[2-(1-bromonaphthalen-2-yl)oxyethyl]triazol-4-yl]methanamine
CID 62486309
[1-[2-[(4-methoxyphenyl)methoxy]ethyl]triazol-4-yl]methanamine
CID 62456677
[1-[2-(2,3-dichlorophenoxy)ethyl]triazol-4-yl]methanamine
CID 55078167
[4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 104706837
N-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 83231400
N-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 62460693
[1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine
CID 81325927
[1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 107661287
[6-(2-bromo-4-methoxyphenoxy)pyridazin-3-yl]methanamine
CID 104708330

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine (CID 104708429) is [1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine is COc1ccc(OCCn2cc(CN)nn2)c(Br)c1.
What is the InChIKey of [1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine?
The InChIKey is MBJGXYDPNPXICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2/c1-18-10-2-3-12(11(13)6-10)19-5-4-17-8-9(7-14)15-16-17/h2-3,6,8H,4-5,7,14H2,1H3.
What are the key properties of [1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine?
[1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine has a molecular weight of 327.18 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine is sourced from PubChem (CID 104708429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).