| CAS Number | 1179361-70-6 |
| Catalog Number | AG00774V(AGN-PC-07D509) |
| Chemical Name | 2-amino-4-(3-(benzyloxy)phenyl)-1H-pyrrole-3-carbonitrile |
| IUPAC Name | 2-amino-4-(3-phenylmethoxyphenyl)-1H-pyrrole-3-carbonitrile |
| InChI | InChI=1S/C18H15N3O/c19-10-16-17(11-21-18(16)20)14-7-4-8-15(9-14)22-12-13-5-2-1-3-6-13/h1-9,11,21H,12,20H2 |
| InChI Key | GJVOUHLLVLIIOJ-UHFFFAOYSA-N |
| MDL Number | MFCD12547679 |
| Molecular Formula | C18H15N3O |
| Molecular Weight | 289.3312 |
| SMILES | NC1=C(C#N)C(C2=CC(OCC3=CC=CC=C3)=CC=C2)=CN1 |
| Synonyms | 2-amino-4-(3-(benzyloxy)phenyl)-1H-pyrrole-3-carbonitrile,
1179361-70-6,
2-amino-4-[3-(benzyloxy)phenyl]-1H-pyrrole-3-carbonitrile,
CTK8C6743,
DTXSID00670545,
2936AA,
MFCD12547679,
ZINC36709980,
AKOS015854765,
MCULE-9622929328,
AJ-93293,
AB0000163,
AX8232451,
DB-061178,
TC-067618,
FT-0712699,
B-1937,
EN300-237608,
F9995-0142,
2-amino-4-(3-phenylmethoxyphenyl)-1H-pyrrole-3-carbonitrile,
C18H15N3O,
|
| Complexity | 398 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 289.122g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 289.338g/mol |
| Monoisotopic Mass | 289.122g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 74.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
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Certificate of Analysis
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