tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate

C14H20N2O2CAS 171049-41-5248.33 g/mol

Open in Covalent MOL file
OONNH2
CarbamatePrimary amine

Properties

Molecular formula
C14H20N2O2
Molar mass
248.33 g/mol
Exact mass
248.1525 Da
Melting point
59–61 °C
logP
2.56Crippen estimate
Polar surface area
55.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
171049-41-5
SMILES
CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1
InChIKey
AGRBXKCSGCUXST-UHFFFAOYSA-N
InChI
InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3

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Names and synonyms

5 names
  • 2(1H)-Isoquinolinecarboxylic acid, 7-amino-3,4-dihydro-, 1,1-dimethylethyl ester
  • 7-Amino-2-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline
  • 7-Amino-2-Boc-1,2,3,4-tetrahydroisoquinoline
  • 7-Amino-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
  • 7-Amino-2-(tert-butyloxycarbonyl)-1,2,3,4-tetrahydroisoquinoline

Work with tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate

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

tert-Butyl 7-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate258515-65-070 % similar 2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid149353-95-766 % similar tert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate158984-83-963 % similar 1,1-Dimethylethyl 6-bromo-3,4-dihydro-2(1H)-isoquinolinecarboxylate893566-74-063 % similar 4-(4-Aminophenyl)piperazine-1-carboxylic acid tert-butyl ester170911-92-955 % similar N-Boc-5-bromoisoindoline201940-08-155 % similar 4-P-Aminophenyl-1-boc-piperidine170011-57-153 % similar tert-Butyl 2-bromo-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate949922-62-753 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzyl (5r)-5-methyl-1,4-diazepane-1-carboxylate1001401-60-0 Pindolol13523-86-9 1-N-Cbz-trans-1,4-cyclohexyldiamine149423-77-8 4-Aminomethyl-1-N-Cbz-piperidine157023-34-2 6-Amino-2-N-boc-1,2,3,4-tetrahydro-isoquinoline164148-92-9 Methyl 4-((4-methylpiperazin-1-yl)methyl)benzoate314268-40-1 Phenylmethyl 3-(aminomethyl)-1-piperidinecarboxylate315717-76-1 Benzyl 2-(aminomethyl)piperidine-1-carboxylate811842-18-9

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