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123613-53-6 | 2-Pentenoic acid, 5-[(phenylmethyl)amino]-, methyl ester, (2E)-
CAS No: 123613-53-6 Catalog No: AG000KVQ MDL No:
Product Description
Catalog Number:
AG000KVQ
Chemical Name:
2-Pentenoic acid, 5-[(phenylmethyl)amino]-, methyl ester, (2E)-
CAS Number:
123613-53-6
Molecular Formula:
C13H17NO2
Molecular Weight:
219.2796
IUPAC Name:
methyl 5-(benzylamino)pent-2-enoate
InChI:
InChI=1S/C13H17NO2/c1-16-13(15)9-5-6-10-14-11-12-7-3-2-4-8-12/h2-5,7-9,14H,6,10-11H2,1H3
InChI Key:
AJAALYNHBPCKTL-UHFFFAOYSA-N
SMILES:
COC(=O)/C=C/CCNCc1ccccc1
Properties
Complexity:
220
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:
7
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.9
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