Marvin  10040710312D          

  5  4  0  0  0  0            999 V2000
    0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <ID>
CHEBI:15725

> <NAME>
trimethylenediamine

> <DEFINITION>
An alkane-α,ω-diamine comprising a propane skeleton with amino substituents at positions 1 and 3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:39528; CHEBI:11166; CHEBI:14901; CHEBI:26285; CHEBI:519

> <SYNONYM>
trimethylenediamine; tn; Propane-1,3-diamine; alpha,omega-propanediamine; 3-aminopropylamine; 1,3-trimethylenediamine; 1,3-propylenediamine; 1,3-propanediamine; 1,3-diaminopropane; 1,3-diamino-n-propane

> <IUPAC_NAME>
propane-1,3-diamine

> <FORMULA>
C3H10N2

> <MASS>
74.12498

> <MONOISOTOPIC_MASS>
74.08440

> <CHARGE>
0

> <SMILES>
NCCCN

> <INCHI>
InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2

> <INCHIKEY>
XFNJVJPLKCPIBV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
605277

> <CAS_REGISTRY_NUMBER>
109-76-2

> <GMELIN_REGISTRY_NUMBER>
1298

> <REAXYS_REGISTRY_NUMBER>
605277

> <CHEMIDPLUS>
109-76-2

> <KEGG_COMPOUND_ACCESSION>
C00986

> <KNAPSACK_ACCESSION>
C00007404

> <METACYC_ACCESSION>
CPD-313

> <NIST_CHEMISTRY_WEBBOOK>
109-76-2

> <PDBECHEM_ACCESSION>
13D

> <WIKIPEDIA_ACCESSION>
1,3-Diaminopropane

> <PUBMED_CITATION>
1035932; 10930630; 1238529; 17668437; 4798530; 6042782; 739391; 987217

$$$$