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847974-57-6 | 2-Butenoic acid, 3-[(2-phenylethyl)amino]-, methyl ester, (2Z)-
CAS No: 847974-57-6 Catalog No: AG004XFF MDL No:
Product Description
Catalog Number:
AG004XFF
Chemical Name:
2-Butenoic acid, 3-[(2-phenylethyl)amino]-, methyl ester, (2Z)-
CAS Number:
847974-57-6
Molecular Formula:
C13H17NO2
Molecular Weight:
219.2796
IUPAC Name:
methyl 3-(2-phenylethylamino)but-2-enoate
InChI:
InChI=1S/C13H17NO2/c1-11(10-13(15)16-2)14-9-8-12-6-4-3-5-7-12/h3-7,10,14H,8-9H2,1-2H3
InChI Key:
KJHNMHZETJULFU-UHFFFAOYSA-N
SMILES:
COC(=O)/C=C(\NCCc1ccccc1)/C
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
219.284g/mol
Monoisotopic Mass:
219.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.2
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