| CAS Number | 1350475-49-8 |
| Catalog Number | AG00HTV0(AGN-PC-0WG3XN) |
| Chemical Name | 1-Benzyl-3-hydroxymethyl-pyrrolidine-3-carbonitrile |
| IUPAC Name | 1-benzyl-3-(hydroxymethyl)pyrrolidine-3-carbonitrile |
| InChI | InChI=1S/C13H16N2O/c14-9-13(11-16)6-7-15(10-13)8-12-4-2-1-3-5-12/h1-5,16H,6-8,10-11H2 |
| InChI Key | QRYMNVQUHVGPCK-UHFFFAOYSA-N |
| MDL Number | MFCD21362364 |
| Molecular Formula | C13H16N2O |
| Molecular Weight | 216.2789 |
| SMILES | OCC1(CCN(Cc2ccccc2)C1)C#N |
| Synonyms | 1350475-49-8,
1-BENZYL-3-HYDROXYMETHYL-PYRROLIDINE-3-CARBONITRILE,
1-Benzyl-3-(hydroxymethyl)pyrrolidine-3-carbonitrile,
MFCD21362364,
AM805870,
CS-0036815,
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| Complexity | 277 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 216.126g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 216.284g/mol |
| Monoisotopic Mass | 216.126g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 47.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
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Certificate of Analysis
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