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

C14H19BrN4O2 — CID 63332405

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCOc1cc(Br)c(CNCCc2nncn2C)cc1OC
InChIInChI=1S/C14H19BrN4O2/c1-19-9-17-18-14(19)4-5-16-8-10-6-12(20-2)13(21-3)7-11(10)15/h6-7,9,16H,4-5,8H2,1-3H3
InChIKeyAKYQRLFSLQSPEA-UHFFFAOYSA-N
MW355.24 g/mol
LogP1.93
Rot. Bonds7

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

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 63332405) has the molecular formula C14H19BrN4O2 and a molecular weight of 355.24 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID63332405
Molecular FormulaC14H19BrN4O2
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCOc1cc(Br)c(CNCCc2nncn2C)cc1OC
InChIInChI=1S/C14H19BrN4O2/c1-19-9-17-18-14(19)4-5-16-8-10-6-12(20-2)13(21-3)7-11(10)15/h6-7,9,16H,4-5,8H2,1-3H3
InChIKeyAKYQRLFSLQSPEA-UHFFFAOYSA-N
XLogP1.93
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 51.93
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-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 102835730
N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 113365432
N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332710
N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55202670
2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile
CID 106787489
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78943295
N-[(2-ethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55202283
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine
CID 47267472
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332595
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538635
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 63332405) is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is COc1cc(Br)c(CNCCc2nncn2C)cc1OC.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is AKYQRLFSLQSPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O2/c1-19-9-17-18-14(19)4-5-16-8-10-6-12(20-2)13(21-3)7-11(10)15/h6-7,9,16H,4-5,8H2,1-3H3.
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 355.24 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 63332405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).