N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C13H15BrN4O2 — CID 63332623

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H15BrN4O2/c1-18-7-16-17-12(18)2-3-15-6-9-4-10(14)13-11(5-9)19-8-20-13/h4-5,7,15H,2-3,6,8H2,1H3
InChIKeySYFUTKDOTKJCQS-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.64
Rot. Bonds5

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 63332623) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID63332623
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H15BrN4O2/c1-18-7-16-17-12(18)2-3-15-6-9-4-10(14)13-11(5-9)19-8-20-13/h4-5,7,15H,2-3,6,8H2,1H3
InChIKeySYFUTKDOTKJCQS-UHFFFAOYSA-N
XLogP1.64
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 113365432
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 43217125
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
CID 43087480
N-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 102835730
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720725
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332725
N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55202670
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700448
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115324956
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol
CID 107302875
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923037

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 63332623) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is SYFUTKDOTKJCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-18-7-16-17-12(18)2-3-15-6-9-4-10(14)13-11(5-9)19-8-20-13/h4-5,7,15H,2-3,6,8H2,1H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 339.19 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 63332623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).