CHEMICAL AND PHYSICAL PROPERTIES
Collision Cross Section | 207.3 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
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Kovats Retention Index | 3192.2 3186.4 |
COMPUTED DESCRIPTORS
Molecular Weight | 440.6 g/mol |
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XLogP3 | 3.3 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 6 |
Rotatable Bond Count | 13 |
Exact Mass | 440.26750763 g/mol |
Monoisotopic Mass | 440.26750763 g/mol |
Topological Polar Surface Area | 72.7 Ų |
Heavy Atom Count | 32 |
Formal Charge | 0 |
Complexity | 577 |
Isotope Atom Count | 0 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 1 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Covalently-Bonded Unit Count | 1 |
Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile is a secondary amino compound that is 3,4-dimethoxyphenylethylamine in which one of the hydrogens attached to the nitrogen has been replaced by a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is an aromatic ether, a nitrile, a polyether and a secondary amino compound.