N-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C13H17BrN4O — CID 62117710

IUPACN-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCCOc1ccc(Br)cc1)c1nncn1C
InChIInChI=1S/C13H17BrN4O/c1-10(13-17-16-9-18(13)2)15-7-8-19-12-5-3-11(14)4-6-12/h3-6,9-10,15H,7-8H2,1-2H3
InChIKeyHSCIMNAHHIHHNU-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.31
Rot. Bonds6

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

N-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 62117710) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID62117710
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCCOc1ccc(Br)cc1)c1nncn1C
InChIInChI=1S/C13H17BrN4O/c1-10(13-17-16-9-18(13)2)15-7-8-19-12-5-3-11(14)4-6-12/h3-6,9-10,15H,7-8H2,1-2H3
InChIKeyHSCIMNAHHIHHNU-UHFFFAOYSA-N
XLogP2.31
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 62117710) is N-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is CC(NCCOc1ccc(Br)cc1)c1nncn1C.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is HSCIMNAHHIHHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-10(13-17-16-9-18(13)2)15-7-8-19-12-5-3-11(14)4-6-12/h3-6,9-10,15H,7-8H2,1-2H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 325.21 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 62117710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).