4-(N-Boc-Aminomethyl)aniline - ≥98% , CAS No.94838-55-8

CAS: 94838-55-8 Cat. No.: N196025 Molecular Weight: 222.28 EC Number: 627-326-1

GRADE & PURITY ≥98%

Synonyms

4-(N-tertiary-butyloxycarbonylaminomethyl)aniline | 4-[(N-Boc)aminomethyl]aniline | 4-[(N-Boc)aminomethyl]aniline, 97% | 4-amino-N-tert-butoxycarbonylbenzylamine | BBL102863 | 4-(N-Boc-aminomethyl)aniline | tert-butyl (4-aminobenzyl)carbamate | tert-butyl

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

4-[(N-Boc)aminomethyl]aniline is a protected amine.

Application

4-[(N-Boc)aminomethyl]aniline may be used in the synthesis of haptens and 4-(N-boc-aminomethyl)benzene diazonium tetrafluoroborate salt.

Specifications

Synonyms

4-(N-tertiary-butyloxycarbonylaminomethyl)aniline | 4-[(N-Boc)aminomethyl]aniline | 4-[(N-Boc)aminomethyl]aniline, 97% | 4-amino-N-tert-butoxycarbonylbenzylamine | BBL102863 | 4-(N-Boc-aminomethyl)aniline | tert-butyl (4-aminobenzyl)carbamate | tert-butyl

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192989
• Canonical Smiles: CC(C)(C)OC(=O)NCC1=CC=C(C=C1)N
• IUPAC Name: tert-butyl N-[(4-aminophenyl)methyl]carbamate
• InChIKey: UXWQXBSQQHAGMG-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2O2/c1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9/h4-7H,8,13H2,1-3H3,(H,14,15)
• Isomeric SMILES: CC(C)(C)OC(=O)NCC1=CC=C(C=C1)N
• WGK Germany: 3
• Molecular Weight: 222.28
• Reaxy-Rn: 7809746
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7809746&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Carbamic acid ester - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Melt Point(°C): 75-78 °C (lit.)
• Molecular Weight: 222.280 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 222.137 Da
• Monoisotopic Mass: 222.137 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 228.000
• 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