Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2
SMILES NCc1cccc(c1)CN
InChI Key FDLQZKYLHJJBHD-UHFFFAOYSA-N
Molecular Formula C8H12N2
Exact Mass 136.194 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FDLQZKYLHJJBHD-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/FDLQZKYLHJJBHD-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-12
Related Molecule
  • [3-(aminomethyl)phenyl]methanamine
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-05-22

    starting time : 15:43:58 UTC

    creator : Simone Gräßle

    label : CCP-3707

    id : 369528

    Solvent : CDCl3

    temperature : 297.998300422325 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    date : 2025-05-22

    starting time : 15:35:46 UTC

    creator : Simone Gräßle

    label : CCP-3707

    id : 369528

    Solvent : DMSO

    temperature : 297.997222496468 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    CHEMBL384146 ChEMBL
    TRJ PDBe
    J38.174H Nikkaji
    ZINC000000057045 ZINC
    DTXSID9029649 EPA CompTox Dashboard
    498532 eMolecules
    MCULE-8415181730 Mcule
    CB6307422 ChemicalBook
    SCHEMBL36008 SureChEMBL
    20055889 NMRShiftDB
    1477-55-0 ACToR
    15133 PubChem
    14747724 PubChem: Thomson Pharma
    1E84B9YLJD FDA SRS
    The data in this table is sourced from UniChem at EBI.