Ketcher 04171514222D 1   1.00000     0.00000     0

  5  4  0     0  0            999 V2000
   -0.3432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478    1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
M  END
> <ID>
CHEBI:19030

> <NAME>
1-aminopropan-2-ol

> <DEFINITION>
Any  amino alcohol that is propan-2-ol substituted by an amino group at position 1.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:610

> <SYNONYM>
monoisopropanolamine; isopropanolamine; alpha-aminoisopropyl alcohol; 2-hydroxypropylamine; 1-methyl-2-aminoethanol

> <IUPAC_NAME>
1-aminopropan-2-ol

> <FORMULA>
C3H9NO

> <MASS>
75.10970

> <MONOISOTOPIC_MASS>
75.06841

> <CHARGE>
0

> <SMILES>
CC(O)CN

> <INCHI>
InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3

> <INCHIKEY>
HXKKHQJGJAFBHI-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
78-96-6

> <REAXYS_REGISTRY_NUMBER>
605275

> <CHEMIDPLUS>
78-96-6

> <ECMDB_ACCESSION>
ECMDB04013

> <KEGG_COMPOUND_ACCESSION>
C05771

> <NIST_CHEMISTRY_WEBBOOK>
78-96-6

> <WIKIPEDIA_ACCESSION>
1-Amino-2-propanol

> <PUBMED_CITATION>
4362743; 5329339

$$$$