N-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine

C16H24N4O — CID 62485328

IUPACN-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCOc2c(C)ccc(C)c2C)nn1
InChIInChI=1S/C16H24N4O/c1-5-17-10-15-11-20(19-18-15)8-9-21-16-13(3)7-6-12(2)14(16)4/h6-7,11,17H,5,8-10H2,1-4H3
InChIKeyNDIWVPSZNGZLCQ-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.39
Rot. Bonds7

About N-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine

N-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine (PubChem CID 62485328) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is N-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
PubChem CID62485328
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC NameN-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCOc2c(C)ccc(C)c2C)nn1
InChIInChI=1S/C16H24N4O/c1-5-17-10-15-11-20(19-18-15)8-9-21-16-13(3)7-6-12(2)14(16)4/h6-7,11,17H,5,8-10H2,1-4H3
InChIKeyNDIWVPSZNGZLCQ-UHFFFAOYSA-N
XLogP2.39
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 62452373
N-[[1-(2-propoxyethyl)triazol-4-yl]methyl]ethanamine
CID 62450786
N-[[1-[2-(2-chloro-5-methylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 62486782
N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 66224811
3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethoxy]-N,N-dimethylpropan-1-amine
CID 62458826
N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62450398
N-[[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]triazol-4-yl]methyl]ethanamine
CID 66192341
N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 82792791
N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-N,2-dimethylaniline
CID 62436489
N-[[1-(2-cyclopropylethyl)triazol-4-yl]methyl]ethanamine
CID 66194675
N-methyl-1-[1-[2-(4-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 62450708
N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 105374772

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine (CID 62485328) is N-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine is CCNCc1cn(CCOc2c(C)ccc(C)c2C)nn1.
What is the InChIKey of N-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is NDIWVPSZNGZLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-5-17-10-15-11-20(19-18-15)8-9-21-16-13(3)7-6-12(2)14(16)4/h6-7,11,17H,5,8-10H2,1-4H3.
What are the key properties of N-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine?
N-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine has a molecular weight of 288.40 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 62485328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).