1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene

C₁₃H₂₀N₂O₂CAS 108468-00-4236.31 g/mol

Open in Covalent MOL file

Carbamate Primary amine

Properties

Molecular formula: C₁₃H₂₀N₂O₂
Molar mass: 236.31 g/mol
Exact mass: 236.1525 Da
logP: 2.17Crippen estimate
Polar surface area: 64.3 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3

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

108468-00-4

SMILES

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

InChIKey

NUANLVJLUYWSER-UHFFFAOYSA-N

InChI

InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h4-7H,8-9,14H2,1-3H3,(H,15,16)

Weigh it out

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

Work with 1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene

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]carbamate94838-55-874 % similar tert-Butyl N-(4-(aminomethyl)phenyl)carbamate220298-96-469 % similar 4-[(tert-Butoxycarbonylamino)methyl]benzoic acid33233-67-964 % similar 4-(tert-Butoxycarbonylaminomethyl)phenylboronic acid489446-42-664 % similar tert-Butyl 3-aminobenzylcarbamate147291-66-559 % similar tert-Butyl [(5-(aminomethyl)pyridin-2-yl]carbamate187237-37-258 % similar 3-(Aminomethyl)-1-N-boc-aniline205318-52-156 % similar N-Boc-tyramine64318-28-152 % 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 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 tert-Butyl 4-aminophenethylcarbamate94838-59-2 (R)-(+)-Dropropizine99291-24-4 Levodropropizine99291-25-5

Elsewhere

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