tert-Butyl 4-aminophenethylcarbamate

C13H20N2O2CAS 94838-59-2236.31 g/mol

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OONHNH2
CarbamatePrimary amine

Properties

Molecular formula
C13H20N2O2
Molar mass
236.31 g/mol
Exact mass
236.1525 Da
logP
2.34Crippen estimate
Polar surface area
64.3 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
94838-59-2
SMILES
CC(C)(C)OC(=O)NCCC1=CC=C(C=C1)N
InChIKey
HOPALBZGTWDOTL-UHFFFAOYSA-N
InChI
InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10/h4-7H,8-9,14H2,1-3H3,(H,15,16)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.97 (d, J = 7.7 Hz, 2H), 6.55 (d, J = 7.7 Hz, 2H), 4.80 (br t, J = 5.0 Hz, 1H), 3.63 (td, J = 7.0, 5.0 Hz, 2H), 3.60 (br s, 2H), 2.91 (t, J = 7.0 Hz, 2H), 1.44 (s, 9H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 156.3, 143.8, 134.1, 128.6, 114.9, 77.0, 44.4, 40.2, 28.7.
[M + H]+
[M + H]+ Calcd for C13H21N2O2 237.1598
[M + Na]+
[M + Na]+ Calcd for C13H20N2NaO2 259.1417
[M − H]−
[M − H]− Calcd for C13H19N2O2 235.1452
Elemental analysis
Anal. Calcd for C13H20N2O2: C, 66.07; H, 8.53; N, 11.85.

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Names and synonyms

1 name
  • [2-(4-Amino-phenyl)-ethyl]-carbamic acid tert-butyl ester

Work with tert-Butyl 4-aminophenethylcarbamate

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 N-[(4-aminophenyl)methyl]carbamate94838-55-876 % similar N-Boc-tyramine64318-28-170 % similar tert-Butyl (4-aminophenyl)carbamate71026-66-960 % similar tert-Butyl 3-aminobenzylcarbamate147291-66-558 % similar 4-Amino-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine164332-89-255 % similar Boc-4-amino-L-phenylalanine55533-24-955 % similar N-Boc-ethylenediamine57260-73-854 % similar 1,7-Bis-boc-1,4,7-triazaheptane117499-16-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl N-((3-(aminomethyl)phenyl)methyl)carbamate108467-99-8 1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene108468-00-4 2-((1S,2S)-1-Ethyl-2-(phenylmethoxy)propyl)hydrazinecarboxaldehyde170985-85-0 (±)-Dropropizine17692-31-8 N-[3-(Diethylamino)-4-methoxyphenyl]acetamide19433-93-3 Procaine59-46-1 (R)-(+)-Dropropizine99291-24-4 Levodropropizine99291-25-5

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