N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine

C15H21BrN4O — CID 62458300

IUPACN-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(CCOc2cccc(Br)c2)nn1
InChIInChI=1S/C15H21BrN4O/c1-12(2)9-17-10-14-11-20(19-18-14)6-7-21-15-5-3-4-13(16)8-15/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3
InChIKeyIRIYKTMDYXNHTA-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.87
Rot. Bonds8

About N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 62458300) has the molecular formula C15H21BrN4O and a molecular weight of 353.26 g/mol. Its IUPAC name is N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID62458300
Molecular FormulaC15H21BrN4O
Molecular Weight353.26 g/mol
Exact Mass352.09
IUPAC NameN-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(CCOc2cccc(Br)c2)nn1
InChIInChI=1S/C15H21BrN4O/c1-12(2)9-17-10-14-11-20(19-18-14)6-7-21-15-5-3-4-13(16)8-15/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3
InChIKeyIRIYKTMDYXNHTA-UHFFFAOYSA-N
XLogP2.87
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62453031
4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine
CID 104539190
N-[[1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 64602362
N-[[1-[2-(2-fluorophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62454402
N-[[1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 62452373
2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62457361
2-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 106449803
2-methyl-N-[[1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62452374
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66191907
N-[[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 55073341
1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
CID 43151006
N-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 83231400

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 62458300) is N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cn(CCOc2cccc(Br)c2)nn1.
What is the InChIKey of N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is IRIYKTMDYXNHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O/c1-12(2)9-17-10-14-11-20(19-18-14)6-7-21-15-5-3-4-13(16)8-15/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3.
What are the key properties of N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 353.26 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62458300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).