(S)-(-)-N-Benzyl-α-methylbenzylamine - ≥99% , CAS No.17480-69-2

CAS: 17480-69-2 Cat. No.: B102451 Molecular Weight: 211.3 Beilstein Registry Number: 3650264 EC Number: 605-736-1

GRADE & PURITY ≥99%

Synonyms

(S)-(-)-N-Benzyl-alpha-methylbenzylamine | (S)-(-)-N-benzyl-alpha-methyl-benzylamine | S(-)-N-Benzyl- | EN300-140858 | NCGC00166048-01 | N-benzyl-(S)-alpha-methylbenzylamine | FD1238 | J-011039 | ZYZHMSJNPCYUTB-ZDUSSCGKSA-N | DTXSID90361450 | A-methylbenz

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

(S)-(-)-N-Benzyl-alpha-methylbenzylamine | (S)-(-)-N-benzyl-alpha-methyl-benzylamine | S(-)-N-Benzyl- | EN300-140858 | NCGC00166048-01 | N-benzyl-(S)-alpha-methylbenzylamine | FD1238 | J-011039 | ZYZHMSJNPCYUTB-ZDUSSCGKSA-N | DTXSID90361450 | A-methylbenz

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488191767
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191767
• Canonical Smiles: CC(C1=CC=CC=C1)NCC2=CC=CC=C2
• IUPAC Name: (1S)-N-benzyl-1-phenylethanamine
• InChIKey: ZYZHMSJNPCYUTB-ZDUSSCGKSA-N
• INCHI: 1S/C15H17N/c1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3/t13-/m0/s1
• Isomeric SMILES: C[C@@H](C1=CC=CC=C1)NCC2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 211.3
• Beilstein: 3650264
• Reaxy-Rn: 1818890
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1818890&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - Aralkylamine - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: Air sensitive.
• Refractive Index: 1.563
• Specific Rotation[α]: -39 ° (neat)
• Flash Point(°F): 235.4 °F
• Flash Point(°C): >110°C
• Boil Point(°C): 171°C
• Molecular Weight: 211.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 211.136 Da
• Monoisotopic Mass: 211.136 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 178.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

References

1. Yujiang Xie, Shubo Liu, Jie Sun, Weiwei Tang, Junbo Gong.  (2024)  Spontaneous Deracemization of the DMY Racemic Compound with Two Stereocenters through a Stepwise Process of Cocrystallization-Induced Resolution and Solution Racemization.  CRYSTAL GROWTH & DESIGN,      [PMID:] [10.1021/acs.cgd.4c01144]