N-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine

C14H18BrFN4O — CID 83231400

IUPACN-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCOc2ccc(F)c(Br)c2)nn1
InChIInChI=1S/C14H18BrFN4O/c1-10(2)17-8-11-9-20(19-18-11)5-6-21-12-3-4-14(16)13(15)7-12/h3-4,7,9-10,17H,5-6,8H2,1-2H3
InChIKeyBUGZZPUJSYVWQZ-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.76
Rot. Bonds7

About N-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine

N-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 83231400) has the molecular formula C14H18BrFN4O and a molecular weight of 357.23 g/mol. Its IUPAC name is N-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID83231400
Molecular FormulaC14H18BrFN4O
Molecular Weight357.23 g/mol
Exact Mass356.06
IUPAC NameN-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCOc2ccc(F)c(Br)c2)nn1
InChIInChI=1S/C14H18BrFN4O/c1-10(2)17-8-11-9-20(19-18-11)5-6-21-12-3-4-14(16)13(15)7-12/h3-4,7,9-10,17H,5-6,8H2,1-2H3
InChIKeyBUGZZPUJSYVWQZ-UHFFFAOYSA-N
XLogP2.76
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[2-(2,3-difluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 63037162
[1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine
CID 104708429
N-[[1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62453031
N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62672051
N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62458300
1-[1-[2-(3,5-dimethoxyphenoxy)ethyl]triazol-4-yl]-N-methylmethanamine
CID 62451375
N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 55076942
N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine
CID 66193569
N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine
CID 66193179
N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 114934975
N-methyl-1-[1-[2-(4-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 62450708
4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole
CID 62401793

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine (CID 83231400) is N-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(CCOc2ccc(F)c(Br)c2)nn1.
What is the InChIKey of N-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is BUGZZPUJSYVWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN4O/c1-10(2)17-8-11-9-20(19-18-11)5-6-21-12-3-4-14(16)13(15)7-12/h3-4,7,9-10,17H,5-6,8H2,1-2H3.
What are the key properties of N-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 357.23 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(3-bromo-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 83231400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).