3-(2,5-Dimethoxy-benzylamino)-propan-1-ol - ≥95% , CAS No.40171-91-3

CAS: 40171-91-3 Cat. No.: D1061331 Molecular Weight: 225.29 PubChem CID: 2046114

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)OC)CNCCCO
• IUPAC Name: 3-[(2,5-dimethoxyphenyl)methylamino]propan-1-ol
• InChIKey: KBQVIZVEXGGGGD-UHFFFAOYSA-N
• INCHI: 1S/C12H19NO3/c1-15-11-4-5-12(16-2)10(8-11)9-13-6-3-7-14/h4-5,8,13-14H,3,6-7,9H2,1-2H3
• Isomeric SMILES: COC1=CC(=C(C=C1)OC)CNCCCO
• PubChem CID: 2046114
• Molecular Weight: 225.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenylmethylamines Phenoxy compounds Benzylamines Anisoles Aralkylamines Alkyl aryl ethers 1,3-aminoalcohols Dialkylamines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dimethoxybenzene - P-dimethoxybenzene - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Phenoxy compound - Aralkylamine - Alkyl aryl ether - 1,3-aminoalcohol - Secondary amine - Secondary aliphatic amine - Ether - Alkanolamine - Hydrocarbon derivative - Organopnictogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Primary alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 225.280 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 225.136 Da
• Monoisotopic Mass: 225.136 Da
• Topological Polar Surface Area: 50.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 178.000
• 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