| CAS Number | 227758-39-6 |
| Catalog Number | AG00I4HH(AGN-PC-0WOHJB) |
| Chemical Name | 3-(Dde-amino)-1-propanol |
| IUPAC Name | 3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one |
| InChI | InChI=1S/C13H21NO3/c1-9(14-5-4-6-15)12-10(16)7-13(2,3)8-11(12)17/h15-16H,4-8H2,1-3H3 |
| InChI Key | YFDXVKXPSILEBN-UHFFFAOYSA-N |
| MDL Number | MFCD06796875 |
| Molecular Formula | C13H21NO3 |
| Molecular Weight | 239.3107 |
| SMILES | OCCCNC(=C1C(=O)CC(CC1=O)(C)C)C |
| Synonyms | 3-(DDE-AMINO)-1-PROPANOL,
227758-39-6,
2-(1-((3-Hydroxypropyl)amino)ethylidene)-5,5-dimethylcyclohexane-1,3-dione,
KM5656,
MFCD06796875,
ZINC100239237,
CID11817286,
2-[1-(3-hydroxypropylamino)ethylidene]-5,5-dimethyl-cyclohexane-1,3-dione,
3-[(4,4-Dimethyl-2,6-dioxocyclohex-1-ylidene)ethyl-amino]-1-propanol,
|
| Complexity | 367 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 239.152g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 239.315g/mol |
| Monoisotopic Mass | 239.152g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 69.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number