Tert-butyl 4-(4-amino-3-methoxyphenyl)piperidine-1-carboxylate - ≥95% , CAS No.1089280-53-4

CAS: 1089280-53-4 Cat. No.: T1028482 Molecular Weight: 306.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)C2=CC(=C(C=C2)N)OC
• IUPAC Name: tert-butyl 4-(4-amino-3-methoxyphenyl)piperidine-1-carboxylate
• InChIKey: IWKHHOSJKSVLCT-UHFFFAOYSA-N
• INCHI: 1S/C17H26N2O3/c1-17(2,3)22-16(20)19-9-7-12(8-10-19)13-5-6-14(18)15(11-13)21-4/h5-6,11-12H,7-10,18H2,1-4H3
• Molecular Weight: 306.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Carbamate esters Tertiary amines Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Aminophenyl ether - Methoxyaniline - Piperidinecarboxylic acid - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Tertiary amine - Ether - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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

• Molecular Weight: 306.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 306.194 Da
• Monoisotopic Mass: 306.194 Da
• Topological Polar Surface Area: 64.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 373.000
• 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