N-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine

C13H17BrN4 — CID 105043552

IUPACN-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)ccc1Br)c1cnnn1C
InChIInChI=1S/C13H17BrN4/c1-4-15-13(12-8-16-17-18(12)3)10-7-9(2)5-6-11(10)14/h5-8,13,15H,4H2,1-3H3
InChIKeyRZZFJXJAYSBSEQ-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.58
Rot. Bonds4

About N-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine

N-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine (PubChem CID 105043552) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is N-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine
PubChem CID105043552
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC NameN-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)ccc1Br)c1cnnn1C
InChIInChI=1S/C13H17BrN4/c1-4-15-13(12-8-16-17-18(12)3)10-7-9(2)5-6-11(10)14/h5-8,13,15H,4H2,1-3H3
InChIKeyRZZFJXJAYSBSEQ-UHFFFAOYSA-N
XLogP2.58
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methyltriazol-4-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 105043354
N-[(3-bromothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043665
N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103135736
N-[(5-bromofuran-2-yl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043781
N-[(2-bromo-5-methylphenyl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 115796785
N-[(2-bromo-5-methylphenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 115815855
N-[(5-bromo-4-methylthiophen-2-yl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043393
N-[(2-bromo-5-methylphenyl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 81110085
N-[(1,3-dimethylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 102804517
N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105182104
N-[(7-bromo-1-benzofuran-2-yl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105184686
[(2-bromo-5-fluorophenyl)-(3-methyltriazol-4-yl)methyl]hydrazine
CID 105337670

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine (CID 105043552) is N-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine is CCNC(c1cc(C)ccc1Br)c1cnnn1C.
What is the InChIKey of N-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine?
The InChIKey is RZZFJXJAYSBSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-4-15-13(12-8-16-17-18(12)3)10-7-9(2)5-6-11(10)14/h5-8,13,15H,4H2,1-3H3.
What are the key properties of N-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine?
N-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine has a molecular weight of 309.21 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 105043552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).