Alpha1-(((1,1-Dimethylethyl)amino)methyl)-4-(phenylmethoxy)-1,3-benzenedimethanol

C₂₀H₂₇NO₃CAS 56796-66-8329.44 g/mol

Open in Covalent MOL file

Alcohol Ether Secondary amine

Properties

Molecular formula: C₂₀H₂₇NO₃
Molar mass: 329.44 g/mol
Exact mass: 329.1991 Da
logP: 3.18Crippen estimate
Polar surface area: 61.7 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 7

Hazards

Warning

H302 Harmful if swallowed83.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, P391, P501

Identifiers

CAS number

56796-66-8

SMILES

CC(C)(C)NCC(O)c1ccc(OCc2ccccc2)c(CO)c1

InChIKey

ICDQPCBDGAHBGG-UHFFFAOYSA-N

InChI

InChI=1S/C20H27NO3/c1-20(2,3)21-12-18(23)16-9-10-19(17(11-16)13-22)24-14-15-7-5-4-6-8-15/h4-11,18,21-23H,12-14H2,1-3H3

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Names and synonyms

4 names

α1-[[(1,1-Dimethylethyl)amino]methyl]-4-(phenylmethoxy)-1,3-benzenedimethanol
1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-(phenylmethoxy)-
1-(4-(Benzyloxy)-3-(hydroxymethyl)phenyl)-2-(tert-butylamino)ethanol
2-(tert-Butylamino)-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol

Work with Alpha1-(((1,1-Dimethylethyl)amino)methyl)-4-(phenylmethoxy)-1,3-benzenedimethanol

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

Salbutamol18559-94-960 % similar (-)-Salbutamol34391-04-360 % similar Levalbuterol hydrochloride50293-90-856 % similar Salbutamol dimer149222-15-152 % similar Salbutamol sulfate51022-70-952 % similar Levalbuterol tartrate661464-94-449 % similar Albuterol methyl ether870076-72-543 % similar (R)-N-(2-(Benzyloxy)-5-(2-bromo-1-hydroxyethyl)phenyl)formamide201677-59-043 % similar

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

Same formula

Trilostane13647-35-3 α1-[[(1,1-Dimethylethyl)(phenylmethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol24085-03-8 Tralkoxydim87820-88-0

Elsewhere

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