5H-Dibenz[B,E]azepine-6-methanamine, 6,11-dihydro-, (2E)-2-butenedioate (1:1)

C₁₉H₂₀N₂O₄CAS 127785-96-0340.38 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Primary amine Secondary amine

Properties

Molecular formula: C₁₉H₂₀N₂O₄
Molar mass: 340.38 g/mol
Exact mass: 340.1423 Da
Melting point: 194–195 °C (decomposes)
logP: 2.41Crippen estimate
Polar surface area: 112.7 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 3
Double bonds: EE/Z, in SMILES order

Identifiers

CAS number

127785-96-0

SMILES

NCC1Nc2ccccc2Cc2ccccc21.O=C(O)/C=C/C(=O)O

InChIKey

IUQYGXGUFNMQGL-WLHGVMLRSA-N

InChI

InChI=1S/C15H16N2.C4H4O4/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)17-15;5-3(6)1-2-4(7)8/h1-8,15,17H,9-10,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+

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Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

5H-Dibenz[b,e]azepine-6-methanamine, 6,11-dihydro-, (E)-2-butenedioate (1:1)

Work with 5H-Dibenz[B,E]azepine-6-methanamine, 6,11-dihydro-, (2E)-2-butenedioate (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

6,11-Dihydro-5H-dibenz[B,E]azepine-6-methanamine41218-84-271 % similar 2-[(6,11-Dihydro-5H-dibenz[B,E]azepin-6-yl)methyl]-1H-isoindole-1,3(2H)-dione143878-20-049 % similar (±)-Indoline-2-carboxylic acid16851-56-237 % similar (±)-Indoline-2-carboxylic acid78348-24-037 % similar (S)-Indoline-2-carboxylic acid79815-20-637 % similar 2-Aminomethyl-7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine dimaleate59469-29-336 % similar 4-Oxo-4-phenyl-2-butenoic acid583-06-235 % similar (1,2,3,4-Tetrahydro-isoquinolin-1-yl)-acetic acid105400-81-535 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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