| CAS Number | 863453-76-3 |
| Catalog Number | AG004MAY(AGN-PC-0CGZBV) |
| Chemical Name | 4-Nitro-N-[2-(pyrrolidin-1-yl)ethyl]aniline |
| IUPAC Name | 4-nitro-N-(2-pyrrolidin-1-ylethyl)aniline |
| InChI | InChI=1S/C12H17N3O2/c16-15(17)12-5-3-11(4-6-12)13-7-10-14-8-1-2-9-14/h3-6,13H,1-2,7-10H2 |
| InChI Key | DUGUFBRTAQGQJO-UHFFFAOYSA-N |
| MDL Number | MFCD17432990 |
| Molecular Formula | C12H17N3O2 |
| Molecular Weight | 235.2823 |
| SMILES | [O-][N+](=O)c1ccc(cc1)NCCN1CCCC1 |
| Synonyms | 863453-76-3,
1-Pyrrolidineethanamine, N-(4-nitrophenyl)-,
4-Nitro-N-[2-(pyrrolidin-1-yl)ethyl]aniline,
4-Nitro-N-(2-(pyrrolidin-1-yl)ethyl)aniline,
SCHEMBL3585157,
CTK3C7402,
DTXSID70729458,
DUGUFBRTAQGQJO-UHFFFAOYSA-N,
ZINC48322164,
AKOS008995820,
N-(2-Pyrrolizinoethyl)-4-nitroaniline,
DA-41096,
N-(4-nitrophenyl)-1-Pyrrolidineethanamine,
FT-0747759,
(4-Nitro-phenyl)-(2-pyrrolidin-1-yl-ethyl)-amine,
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| Complexity | 241 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 235.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 235.287g/mol |
| Monoisotopic Mass | 235.132g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 61.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H312-H332
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Packing Group
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Precautionary statements
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P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
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UN Code
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Certificate of Analysis
Lot Number