(3S)-N-(1,1-Dimethylethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

C₁₄H₂₀N₂OCAS 149182-72-9232.33 g/mol

Open in Covalent MOL file

Secondary amine

Properties

Molecular formula: C₁₄H₂₀N₂O
Molar mass: 232.33 g/mol
Exact mass: 232.1576 Da
logP: 2.46Crippen estimate
Polar surface area: 44.6 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowedAcute toxicity, oral
H412 Harmful to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 616-101-00-3), via PubChem.

Precautionary statements

P264, P270, P273, P301+P317, P330, P501

Identifiers

CAS number

149182-72-9

SMILES

CC(C)(C)N=C(O)[C@@H]1Cc2ccccc2CN1

InChIKey

DMJXRYSGXCLCFP-LBPRGKRZSA-N

InChI

InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1

Weigh it out

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

Names and synonyms

5 names

3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)-1,2,3,4-tetrahydro-, (3S)-
3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)-1,2,3,4-tetrahydro-, (S)-
(S)-N-tert-Butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
(3S)-N-tert-Butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
(S)-N-tert-Butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

Work with (3S)-N-(1,1-Dimethylethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

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

(3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid103733-65-952 % similar 1,2,3,4-Tetrahydroisoquinoline-3-carboxamide112794-29-352 % similar 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid67123-97-152 % similar (-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid74163-81-852 % similar tert-Butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate77497-74-649 % similar 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride41994-51-849 % similar Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate57060-86-346 % similar Methyl 1,2,3,4-tetrahydro-3-isoquinolinecarboxylate hydrochloride57060-88-543 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2′,6′-Pipecoloxylidide15883-20-2 (2S)-N-(2,6-Dimethylphenyl)-2-piperidinecarboxamide27262-40-4

Elsewhere

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