| CAS Number | 854382-10-8 |
| Catalog Number | AG00J93T(AGN-PC-0WC0OX) |
| Chemical Name | 2-[(4-Methoxybenzyl)amino]nicotinonitrile |
| IUPAC Name | 2-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile |
| InChI | InChI=1S/C14H13N3O/c1-18-13-6-4-11(5-7-13)10-17-14-12(9-15)3-2-8-16-14/h2-8H,10H2,1H3,(H,16,17) |
| InChI Key | REHJUGIWJJBCMY-UHFFFAOYSA-N |
| MDL Number | MFCD09455271 |
| Molecular Formula | C14H13N3O |
| Molecular Weight | 239.2725 |
| SMILES | O(C)C1C=CC(=CC=1)CNC1=C(C#N)C=CC=N1 |
| Synonyms | 2-[(4-methoxybenzyl)amino]nicotinonitrile,
854382-10-8,
2-((4-Methoxybenzyl)amino)nicotinonitrile,
2-{[(4-methoxyphenyl)methyl]amino}pyridine-3-carbonitrile,
SCHEMBL1715696,
CTK7A4008,
REHJUGIWJJBCMY-UHFFFAOYSA-N,
ALBB-004813,
MFCD09455271,
STK501324,
ZINC19505383,
AKOS000189899,
MCULE-8285776168,
2-(4-Methoxy-benzylamino)-nicotinonitrile,
TR-058398,
Z-0649,
2-[(4-methoxybenzyl)amino]pyridine-3-carbonitrile,
|
| Complexity | 291 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 239.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 239.278g/mol |
| Monoisotopic Mass | 239.106g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 57.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number