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863453-76-3 | 1-Pyrrolidineethanamine, N-(4-nitrophenyl)-
CAS No: 863453-76-3 Catalog No: AG004MAY MDL No:MFCD17432990
Product Description
Catalog Number:
AG004MAY
Chemical Name:
1-Pyrrolidineethanamine, N-(4-nitrophenyl)-
CAS Number:
863453-76-3
Molecular Formula:
C12H17N3O2
Molecular Weight:
235.2823
MDL Number:
MFCD17432990
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
SMILES:
[O-][N+](=O)c1ccc(cc1)NCCN1CCCC1
Properties
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
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