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1590-35-8 | Benzeneethanamine, α-methyl-N-(1-methyl-2-phenoxyethyl)-, (2E)-2-butenedioate (1:1)
CAS No: 1590-35-8 Catalog No: AG001R37 MDL No:
Product Description
Catalog Number:
AG001R37
Chemical Name:
Benzeneethanamine, α-methyl-N-(1-methyl-2-phenoxyethyl)-, (2E)-2-butenedioate (1:1)
CAS Number:
1590-35-8
Molecular Formula:
C22H27NO5
Molecular Weight:
385.4535
IUPAC Name:
but-2-enedioic acid;N-(1-phenoxypropan-2-yl)-1-phenylpropan-2-amine
InChI:
InChI=1S/C18H23NO.C4H4O4/c1-15(13-17-9-5-3-6-10-17)19-16(2)14-20-18-11-7-4-8-12-18;5-3(6)1-2-4(7)8/h3-12,15-16,19H,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
PVNHTDOWUIYZFC-UHFFFAOYSA-N
SMILES:
CC(NC(Cc1ccccc1)C)COc1ccccc1.OC(=O)/C=C/C(=O)O
EC Number:
216-462-3
Properties
Complexity:
363
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
385.189g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
385.46g/mol
Monoisotopic Mass:
385.189g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
95.9A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
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