N-((1,3-dioxaindan-5-yl)methyl)cyclohexanamine - ≥95% , CAS No.5427-37-2

CAS: 5427-37-2 Cat. No.: N1366092 분자식: C₁₄H₁₉NO₂ 분자량: 233.311 PubChem CID: 408361

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

순수함

≥95%

이름과 식별자

• 정식 스마일: C1CCC(CC1)NCC2=CC3=C(C=C2)OCO3
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)cyclohexanamine
• InChIKey: FBAHREKIQKXPBS-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO2/c1-2-4-12(5-3-1)15-9-11-6-7-13-14(8-11)17-10-16-13/h6-8,12,15H,1-5,9-10H2
• 이성체 SMILES: C1CCC(CC1)NCC2=CC3=C(C=C2)OCO3
• PubChem CID: 408361
• 분자량: 233.311

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Cyclohexylamines Aralkylamines Benzenoids Oxacyclic compounds Dialkylamines Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Cyclohexylamine - Aralkylamine - Benzenoid - Acetal - Secondary aliphatic amine - Secondary amine - Oxacycle - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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

화학 및 물리적 특성

• 분자량: 233.310 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 233.142 Da
• Monoisotopic Mass: 233.142 Da
• Topological Polar Surface Area: 30.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 240.000
• 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