tert-Butyl N-[(4-aminophenyl)methyl]carbamate

C₁₂H₁₈N₂O₂CAS 94838-55-8222.29 g/mol

Open in Covalent MOL file

Carbamate Primary amine

Properties

Molecular formula: C₁₂H₁₈N₂O₂
Molar mass: 222.29 g/mol
Exact mass: 222.1368 Da
logP: 2.29Crippen estimate
Polar surface area: 64.3 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation97.7% of notifiers
H319 Causes serious eye irritation97.7% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

94838-55-8

SMILES

CC(C)(C)OC(=O)NCC1=CC=C(C=C1)N

InChIKey

UXWQXBSQQHAGMG-UHFFFAOYSA-N

InChI

InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9/h4-7H,8,13H2,1-3H3,(H,14,15)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.11 (d, J = 7.7 Hz, 2H), 6.61 (d, J = 7.7 Hz, 2H), 4.80 (br t, J = 5.0 Hz, 1H), 4.37 (d, J = 5.0 Hz, 2H), 3.60 (br s, 2H), 1.44 (s, 9H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 156.3, 144.8, 133.2, 127.8, 115.0, 77.0, 44.8, 28.7.

[M + H]+

[M + H]+ Calcd for C12H19N2O2 223.1441

[M + Na]+

[M + Na]+ Calcd for C12H18N2NaO2 245.1260

[M − H]−

[M − H]− Calcd for C12H17N2O2 221.1296

Elemental analysis

Anal. Calcd for C12H18N2O2: C, 64.84; H, 8.16; N, 12.60.

Weigh it out

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

Names and synonyms

1 name

4-(Boc-aminomethyl)aniline

Work with tert-Butyl N-[(4-aminophenyl)methyl]carbamate

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 4-aminophenethylcarbamate94838-59-276 % similar 1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene108468-00-474 % similar 4-[(tert-Butoxycarbonylamino)methyl]benzoic acid33233-67-964 % similar 4-(tert-Butoxycarbonylaminomethyl)phenylboronic acid489446-42-664 % similar tert-Butyl (4-aminophenyl)carbamate71026-66-962 % similar tert-Butyl N-((3-(aminomethyl)phenyl)methyl)carbamate108467-99-859 % similar 4-Amino-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine164332-89-256 % similar Boc-4-amino-L-phenylalanine55533-24-956 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl 3-aminobenzylcarbamate147291-66-5 1-(2,4-Dimethoxyphenyl)piperazine16015-75-1 3-(Aminomethyl)-1-N-boc-aniline205318-52-1 tert-Butyl N-(4-(aminomethyl)phenyl)carbamate220298-96-4 Isophorone diisocyanate4098-71-9 4-(2-Morpholin-4-ylethoxy)aniline52481-41-1 1-(3,5-Dimethoxyphenyl)piperazine53557-93-0

Elsewhere

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