N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine

C13H18N4O — CID 66193895

IUPACN-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2cccc(OC)c2)nn1
InChIInChI=1S/C13H18N4O/c1-3-14-8-12-10-17(16-15-12)9-11-5-4-6-13(7-11)18-2/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyVVFSOSPLJFVELK-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.44
Rot. Bonds6

About N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine

N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine (PubChem CID 66193895) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine
PubChem CID66193895
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2cccc(OC)c2)nn1
InChIInChI=1S/C13H18N4O/c1-3-14-8-12-10-17(16-15-12)9-11-5-4-6-13(7-11)18-2/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyVVFSOSPLJFVELK-UHFFFAOYSA-N
XLogP1.44
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole
CID 62401413
N-[[1-[(6-methoxypyridazin-3-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 114268825
2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 103698589
N-[[1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 62452373
2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698658
N-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66191763
N-[(1-tert-butyltriazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine
CID 103527049
N-ethyl-2-[(3-methoxyphenyl)methyl]-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107053022
3-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]phenol
CID 166366791
2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192281
2-[(1-benzyltriazol-4-yl)methylamino]acetic acid
CID 102473436
2-[4-(2-aminoethyl)triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 116642158

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine (CID 66193895) is N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine is CCNCc1cn(Cc2cccc(OC)c2)nn1.
What is the InChIKey of N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is VVFSOSPLJFVELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-14-8-12-10-17(16-15-12)9-11-5-4-6-13(7-11)18-2/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine?
N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine has a molecular weight of 246.31 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66193895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).