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

C13H19BrN4O — CID 106464640

IUPACN-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
SMILESCCNC(c1c(C)oc(C)c1C)c1c(Br)nnn1C
InChIInChI=1S/C13H19BrN4O/c1-6-15-11(12-13(14)16-17-18(12)5)10-7(2)8(3)19-9(10)4/h11,15H,6H2,1-5H3
InChIKeyDNTUXLGEVYFEKL-UHFFFAOYSA-N
MW327.23 g/mol
LogP2.79
Rot. Bonds4

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

N-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine (PubChem CID 106464640) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is N-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
PubChem CID106464640
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC NameN-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
SMILESCCNC(c1c(C)oc(C)c1C)c1c(Br)nnn1C
InChIInChI=1S/C13H19BrN4O/c1-6-15-11(12-13(14)16-17-18(12)5)10-7(2)8(3)19-9(10)4/h11,15H,6H2,1-5H3
InChIKeyDNTUXLGEVYFEKL-UHFFFAOYSA-N
XLogP2.79
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine
CID 106462713
N-[(3-bromo-2-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106465338
N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine
CID 106462129
N-[(5-bromo-3-methyltriazol-4-yl)-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 106465382
N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106463074
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-difluorophenyl)methyl]ethanamine
CID 106462224
N-[(5-bromo-3-methyltriazol-4-yl)-(3-methylimidazol-4-yl)methyl]ethanamine
CID 106462910
1-(5-bromo-3-methyltriazol-4-yl)-N-ethylpropan-1-amine
CID 106462146
N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 107985564
N-[(5-bromo-3-methyltriazol-4-yl)-(4-propylthiadiazol-5-yl)methyl]ethanamine
CID 106465384
N-[(5-bromo-3-methyltriazol-4-yl)-(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine
CID 106465134
N-[(4-bromo-3-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106464644

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine (CID 106464640) is N-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine is CCNC(c1c(C)oc(C)c1C)c1c(Br)nnn1C.
What is the InChIKey of N-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine?
The InChIKey is DNTUXLGEVYFEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c1-6-15-11(12-13(14)16-17-18(12)5)10-7(2)8(3)19-9(10)4/h11,15H,6H2,1-5H3.
What are the key properties of N-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine?
N-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine has a molecular weight of 327.23 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine is sourced from PubChem (CID 106464640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).