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1159822-24-8 | Benzenepropanoic acid, 4-bromo-α-[(methylamino)methyl]-, 1,1-dimethylethyl ester, hydrochloride (1:1)
CAS No: 1159822-24-8 Catalog No: AG000HBD MDL No:
Product Description
Catalog Number:
AG000HBD
Chemical Name:
Benzenepropanoic acid, 4-bromo-α-[(methylamino)methyl]-, 1,1-dimethylethyl ester, hydrochloride (1:1)
CAS Number:
1159822-24-8
Molecular Formula:
C15H23BrClNO2
Molecular Weight:
364.7056
IUPAC Name:
tert-butyl 2-[(4-bromophenyl)methyl]-3-(methylamino)propanoate;hydrochloride
InChI:
InChI=1S/C15H22BrNO2.ClH/c1-15(2,3)19-14(18)12(10-17-4)9-11-5-7-13(16)8-6-11;/h5-8,12,17H,9-10H2,1-4H3;1H
InChI Key:
RKEXFBFEPNVAMK-UHFFFAOYSA-N
SMILES:
CNCC(C(=O)OC(C)(C)C)Cc1ccc(cc1)Br.Cl
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
363.06g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
364.708g/mol
Monoisotopic Mass:
363.06g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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