2-[(1,1-Dimethylethyl)(phenylmethyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone

C₂₀H₂₅NO₃CAS 64092-10-0327.42 g/mol

Open in Covalent MOL file

Alcohol Ketone Phenol Tertiary amine

Properties

Molecular formula: C₂₀H₂₅NO₃
Molar mass: 327.42 g/mol
Exact mass: 327.1834 Da
logP: 3.37Crippen estimate
Polar surface area: 60.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 6

Identifiers

CAS number

64092-10-0

SMILES

CC(C)(C)N(CC(=O)c1ccc(O)c(CO)c1)Cc1ccccc1

InChIKey

OCLIQASIQHOWRE-UHFFFAOYSA-N

InChI

InChI=1S/C20H25NO3/c1-20(2,3)21(12-15-7-5-4-6-8-15)13-19(24)16-9-10-18(23)17(11-16)14-22/h4-11,22-23H,12-14H2,1-3H3

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Names and synonyms

2 names

Ethanone, 2-[(1,1-dimethylethyl)(phenylmethyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-
Benzylsalbutamon

Work with 2-[(1,1-Dimethylethyl)(phenylmethyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone

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

α1-[[(1,1-Dimethylethyl)(phenylmethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol24085-03-858 % similar 5-[2-[Bis(phenylmethyl)amino]acetyl]-2-hydroxybenzamide30566-92-846 % similar 3′,4′-Dihydroxypropiophenone7451-98-135 % similar 5-Bromo-2-hydroxybenzyl alcohol2316-64-535 % similar Levalbuterol tartrate661464-94-434 % similar Salbutamol18559-94-934 % similar (-)-Salbutamol34391-04-334 % similar 1-[3-(Chloromethyl)-4-hydroxyphenyl]ethanone24085-05-033 % similar

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

Same formula

Lcz696 intemediate1426129-50-1 N-Boc-beta-phenyl-L-phenylalaninol155836-47-8 1,1-Dimethylethyl N-[(1R)-1-(hydroxymethyl)-2,2-diphenylethyl]carbamate155836-48-9

Elsewhere

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