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(2-Amino-ethyl)-ethyl-carbamic acid tert-butyl ester , CAS No.105628-63-5
Basic Description
Synonyms
105628-63-5 | tert-Butyl (2-aminoethyl)(ethyl)carbamate | (2-AMINO-ETHYL)-ETHYL-CARBAMIC ACID TERT-BUTYL ESTER | N-Boc-N-ethylethylenediamine | tert-butyl 2-aminoethyl(ethyl)carbamate | tert-butyl N-(2-aminoethyl)-N-ethylcarbamate | tert-Butyl 2-aminoethylethylcarbam
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Amino acids, peptides, and analogues
Intermediate Tree Nodes
Amino acids and derivatives - Carbamic acids and derivatives
Direct Parent
Carbamate esters
Alternative Parents
Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Carbamic acid ester - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
504767580
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504767580
IUPAC Name
tert-butyl N-(2-aminoethyl)-N-ethylcarbamate
INCHI
InChI=1S/C9H20N2O2/c1-5-11(7-6-10)8(12)13-9(2,3)4/h5-7,10H2,1-4H3
InChIKey
GCORMRJHUSHORI-UHFFFAOYSA-N
Smiles
CCN(CCN)C(=O)OC(C)(C)C
Isomeric SMILES
CCN(CCN)C(=O)OC(C)(C)C
Molecular Weight
188.27
Reaxy-Rn
6592718
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6592718&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
188.270 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
5
Exact Mass
188.152 Da
Monoisotopic Mass
188.152 Da
Topological Polar Surface Area
55.600 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
163.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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K2229257