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

C13H17BrN4 — CID 113365432

IUPACN-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCc1ccc(CNCCc2nncn2C)cc1Br
InChIInChI=1S/C13H17BrN4/c1-10-3-4-11(7-12(10)14)8-15-6-5-13-17-16-9-18(13)2/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyWFRVCGNPFYSVKF-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.22
Rot. Bonds5

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

N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 113365432) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID113365432
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCc1ccc(CNCCc2nncn2C)cc1Br
InChIInChI=1S/C13H17BrN4/c1-10-3-4-11(7-12(10)14)8-15-6-5-13-17-16-9-18(13)2/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyWFRVCGNPFYSVKF-UHFFFAOYSA-N
XLogP2.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 66472217
N-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328885
N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328712
N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329024
N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55202670
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332623
N-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 102835730
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332725
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 63329034
2-(4-methyl-1,2,4-triazol-3-yl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 63332413
2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile
CID 106787489
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332405

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 113365432) is N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cc1ccc(CNCCc2nncn2C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is WFRVCGNPFYSVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-10-3-4-11(7-12(10)14)8-15-6-5-13-17-16-9-18(13)2/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 309.21 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 113365432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).