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887581-51-3 | 1-Piperidinecarboxylicacid, 4-[[(2-bromophenyl)amino]methyl]-, 1,1-dimethylethyl ester
CAS No: 887581-51-3 Catalog No: AG004CE5 MDL No:
Product Description
Catalog Number:
AG004CE5
Chemical Name:
1-Piperidinecarboxylicacid, 4-[[(2-bromophenyl)amino]methyl]-, 1,1-dimethylethyl ester
CAS Number:
887581-51-3
Molecular Formula:
C17H25BrN2O2
Molecular Weight:
369.2966
IUPAC Name:
tert-butyl 4-[(2-bromoanilino)methyl]piperidine-1-carboxylate
InChI:
InChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-10-8-13(9-11-20)12-19-15-7-5-4-6-14(15)18/h4-7,13,19H,8-12H2,1-3H3
InChI Key:
JJDQUPSYCXCBSR-UHFFFAOYSA-N
SMILES:
O=C(N1CCC(CC1)CNc1ccccc1Br)OC(C)(C)C
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
368.11g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
369.303g/mol
Monoisotopic Mass:
368.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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