| CAS Number | 55829-49-7 |
| Catalog Number | AG019PC2(AGN-PC-0WOFQK) |
| Chemical Name | (4-Methoxyphenyl)(piperazin-1-yl)acetonitrile |
| IUPAC Name | 2-(4-methoxyphenyl)-2-piperazin-1-ylacetonitrile |
| InChI | InChI=1S/C13H17N3O/c1-17-12-4-2-11(3-5-12)13(10-14)16-8-6-15-7-9-16/h2-5,13,15H,6-9H2,1H3 |
| InChI Key | TXEHYUXSMJPJQG-UHFFFAOYSA-N |
| MDL Number | MFCD08271828 |
| Molecular Formula | C13H17N3O |
| Molecular Weight | 231.2936 |
| SMILES | COC1=CC=C(C(N2CCNCC2)C#N)C=C1 |
| Synonyms | (4-methoxyphenyl)(piperazin-1-yl)acetonitrile,
2-(4-methoxyphenyl)-2-(piperazin-1-yl)acetonitrile,
55829-49-7,
EN300-23160,
AC1Q49ZI,
SCHEMBL11611128,
CTK7A2356,
TXEHYUXSMJPJQG-UHFFFAOYSA-N,
MFCD08271828,
AKOS000200387,
AKOS017283076,
MCULE-1591278898,
NE47947,
SEL10402510,
BS-12080,
N-(alpha-cyano-4-methoxybenzyl)piperazine,
Z1171716848,
|
| Complexity | 272 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.137g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.299g/mol |
| Monoisotopic Mass | 231.137g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 48.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number