chempirical

2-Methoxy-5-methyl-n,n-bis(1-methylethyl)-gamma-phenylbenzenepropanamine fumarate

C27H37NO5CAS 124935-89-3455.60 g/mol

Open in Covalent MOL file
ONOHOOOH
AlkeneCarboxylic acidEtherTertiary amine

Properties

Molecular formula
C27H37NO5
Molar mass
455.60 g/mol
Exact mass
455.2672 Da
logP
5.36Crippen estimate
Polar surface area
87.1 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
10
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
124935-89-3
SMILES
COc1ccc(C)cc1C(CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey
GRLOWKNORGTWSK-WLHGVMLRSA-N
InChI
InChI=1S/C23H33NO.C4H4O4/c1-17(2)24(18(3)4)15-14-21(20-10-8-7-9-11-20)22-16-19(5)12-13-23(22)25-6;5-3(6)1-2-4(7)8/h7-13,16-18,21H,14-15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

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Names and synonyms

2 names
  • Benzenepropanamine, 2-methoxy-5-methyl-N,N-bis(1-methylethyl)-γ-phenyl-, (2E)-2-butenedioate (1:1)
  • Benzenepropanamine, 2-methoxy-5-methyl-N,N-bis(1-methylethyl)-γ-phenyl-, (E)-2-butenedioate (1:1)

Work with 2-Methoxy-5-methyl-n,n-bis(1-methylethyl)-gamma-phenylbenzenepropanamine fumarate

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

2-Methoxy-5-methyl-β-phenylbenzenepropanoic acid109089-77-257 % similar 2-[3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol124936-74-957 % similar Tolterodine124937-51-557 % similar 2-Methoxy-5-methyl-γ-phenylbenzenepropanol124937-73-156 % similar Tolterodine tartrate124937-52-656 % similar 3,4-Dihydro-6-methyl-4-phenyl-2H-1-benzopyran-2-one40546-94-944 % similar Pheniramine maleate132-20-744 % similar 5-Hydroxymethyltolterodine207679-81-041 % similar

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

Elsewhere

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