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

C13H26N4O — CID 66224811

IUPACN-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCOCCC(C)(C)C)nn1
InChIInChI=1S/C13H26N4O/c1-5-14-10-12-11-17(16-15-12)7-9-18-8-6-13(2,3)4/h11,14H,5-10H2,1-4H3
InChIKeyGJNSVJQGPXPAAE-UHFFFAOYSA-N
MW254.38 g/mol
LogP1.84
Rot. Bonds8

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

N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine (PubChem CID 66224811) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine
PubChem CID66224811
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC NameN-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCOCCC(C)(C)C)nn1
InChIInChI=1S/C13H26N4O/c1-5-14-10-12-11-17(16-15-12)7-9-18-8-6-13(2,3)4/h11,14H,5-10H2,1-4H3
InChIKeyGJNSVJQGPXPAAE-UHFFFAOYSA-N
XLogP1.84
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.84
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-propoxyethyl)triazol-4-yl]methyl]ethanamine
CID 62450786
N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 82792791
3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethoxy]-N,N-dimethylpropan-1-amine
CID 62458826
1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole
CID 170094680
4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole
CID 166022996
2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate
CID 129076722
N-[[1-(2-cyclopropylethyl)triazol-4-yl]methyl]ethanamine
CID 66194675
2-[2-[4-(methylaminomethyl)triazol-1-yl]ethoxy]ethanol
CID 66215241
4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole
CID 158140724
4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole
CID 58408548
N-[[1-[2-[(1-methylpiperidin-2-yl)methoxy]ethyl]triazol-4-yl]methyl]ethanamine
CID 65468849
1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole
CID 177117041

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine (CID 66224811) is N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine is CCNCc1cn(CCOCCC(C)(C)C)nn1.
What is the InChIKey of N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is GJNSVJQGPXPAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O/c1-5-14-10-12-11-17(16-15-12)7-9-18-8-6-13(2,3)4/h11,14H,5-10H2,1-4H3.
What are the key properties of N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine?
N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine has a molecular weight of 254.38 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66224811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).