Free Chemical Databases
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[Synonyms]
[Structure]
[ Properties Computed from Structure]
Molecular Weight 335.43786 [g/mol] Molecular Formula C19H29NO4 XLogP 4.138 H-Bond Donor 3 H-Bond Acceptor 5 Rotatable Bond Count 9 Exact Mass 335.209658 MonoIsotopic Mass 335.209658 Topological Polar Surface Area 86.6 Heavy Atom Count 24 Formal Charge 0 Complexity 278 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 2
[ Descriptors Computed from Structure]
IUPAC Name: but-2-enedioic acid; N-methyl-1-(4-pentylphenyl)propan-2-amine
Canonical SMILES: CCCCCC1=CC=C(C=C1)CC(C)NC.C(=CC(=O)O)C(=O)O
InChI: InChI=1/C15H25N.C4H4O4/c1-4-5-6-7-14-8-10-15(11-9-14)12-13(2)16-3;5-3(6)
1-2-4(7)8/h8-11,13,16H,4-7,12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/f/h;5,7H
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