tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate

C14H27N5O3 — CID 107245523

IUPACtert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate
SMILESCCN(CCNCc1cn(CCO)nn1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27N5O3/c1-5-18(13(21)22-14(2,3)4)7-6-15-10-12-11-19(8-9-20)17-16-12/h11,15,20H,5-10H2,1-4H3
InChIKeyDCVLHTVHOXAJMQ-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.62
Rot. Bonds8

About tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate

tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate (PubChem CID 107245523) has the molecular formula C14H27N5O3 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate
PubChem CID107245523
Molecular FormulaC14H27N5O3
Molecular Weight313.40 g/mol
Exact Mass313.21
IUPAC Nametert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate
SMILESCCN(CCNCc1cn(CCO)nn1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27N5O3/c1-5-18(13(21)22-14(2,3)4)7-6-15-10-12-11-19(8-9-20)17-16-12/h11,15,20H,5-10H2,1-4H3
InChIKeyDCVLHTVHOXAJMQ-UHFFFAOYSA-N
XLogP0.62
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-((((tert-butoxy)carbonyl)amino)methyl)-1H-1,2,3-triazol-1-yl)acetic acid
CID 115299802
[3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate
CID 46863032
[2-hydroxy-3-[4-(morpholin-4-ylmethyl)triazol-1-yl]propyl] N-butylcarbamate
CID 46863147
[2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate
CID 46863152
tert-Butyl 3-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-1-carboxylate
CID 102548341
tert-butyl N-{[1-(piperidin-3-yl)-1H-1,2,3-triazol-4-yl]methyl}carbamate
CID 121552326
tert-butyl 3-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]azetidine-1-carboxylate hydrochloride
CID 132327165
tert-butyl N-((1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl)methyl)carbamate
CID 155819961
tert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate
CID 136585312
tert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate
CID 164638533
t-Butyl {[1-(2-hydroxyethyl)-1h-1,2,3-triazol4-yl]methyl}carbamate
CID 51032355
t-Butyl {[1-(2-amino-2-oxoethyl)-1h-1,2,3-triazol-4-yl]methyl}carbamate
CID 75537386

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate (CID 107245523) is tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate is CCN(CCNCc1cn(CCO)nn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate?
The InChIKey is DCVLHTVHOXAJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O3/c1-5-18(13(21)22-14(2,3)4)7-6-15-10-12-11-19(8-9-20)17-16-12/h11,15,20H,5-10H2,1-4H3.
What are the key properties of tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate?
tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate has a molecular weight of 313.40 g/mol, XLogP of 0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate is sourced from PubChem (CID 107245523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).