4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine

C14H19BrN4O — CID 104539190

IUPAC4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(CCOc2cccc(Br)c2)nn1
InChIInChI=1S/C14H19BrN4O/c15-12-4-3-6-14(10-12)20-9-8-19-11-13(17-18-19)5-1-2-7-16/h3-4,6,10-11H,1-2,5,7-9,16H2
InChIKeyITUWNYNXQGTYDC-UHFFFAOYSA-N
MW339.24 g/mol
LogP2.40
Rot. Bonds8

About 4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine

4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine (PubChem CID 104539190) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine
PubChem CID104539190
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(CCOc2cccc(Br)c2)nn1
InChIInChI=1S/C14H19BrN4O/c15-12-4-3-6-14(10-12)20-9-8-19-11-13(17-18-19)5-1-2-7-16/h3-4,6,10-11H,1-2,5,7-9,16H2
InChIKeyITUWNYNXQGTYDC-UHFFFAOYSA-N
XLogP2.40
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62458300
1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
CID 43151006
4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole
CID 62401195
[1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine
CID 81325927
4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
CID 62401618
4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole
CID 62394785
1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62579974
2-[1-[2-(2,6-dichlorophenoxy)ethyl]triazol-4-yl]ethanamine
CID 116642379
3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine
CID 106220469
2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698942
3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid
CID 107460606
1-[2-(3-bromophenoxy)ethyl]pyrazol-4-ol
CID 116799367

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine (CID 104539190) is 4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine is NCCCCc1cn(CCOc2cccc(Br)c2)nn1.
What is the InChIKey of 4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine?
The InChIKey is ITUWNYNXQGTYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c15-12-4-3-6-14(10-12)20-9-8-19-11-13(17-18-19)5-1-2-7-16/h3-4,6,10-11H,1-2,5,7-9,16H2.
What are the key properties of 4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine?
4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine has a molecular weight of 339.24 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine is sourced from PubChem (CID 104539190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).