N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine

C13H17BrN4O — CID 66204860

IUPACN-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2ccc(C)cc2Br)nn1
InChIInChI=1S/C13H17BrN4O/c1-10-3-4-13(12(14)7-10)18-9-11(16-17-18)8-15-5-6-19-2/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyHJMSCWMSFHKMGR-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.07
Rot. Bonds6

About N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66204860) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66204860
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC NameN-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2ccc(C)cc2Br)nn1
InChIInChI=1S/C13H17BrN4O/c1-10-3-4-13(12(14)7-10)18-9-11(16-17-18)8-15-5-6-19-2/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyHJMSCWMSFHKMGR-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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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Related Compounds

N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 81271915
N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 66205063
N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205470
N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207079
2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine
CID 66205453
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 81272781
N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205048
N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207121
2-methoxy-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66204828
N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205883
2-methoxy-N-[(1-pyridin-3-yltriazol-4-yl)methyl]ethanamine
CID 107587095
N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205081

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine (CID 66204860) is N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(-c2ccc(C)cc2Br)nn1.
What is the InChIKey of N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is HJMSCWMSFHKMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-10-3-4-13(12(14)7-10)18-9-11(16-17-18)8-15-5-6-19-2/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 325.21 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66204860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).