tert-Butyl 3-aminobenzylcarbamate

C₁₂H₁₈N₂O₂CAS 147291-66-5222.29 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

H302 Harmful if swallowed75% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

147291-66-5

SMILES

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

InChIKey

LSOZALWRNWQPLK-UHFFFAOYSA-N

InChI

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

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

Names and synonyms

1 names

tert-Butyl N-((3-aminophenyl)methyl)carbamate

Work with tert-Butyl 3-aminobenzylcarbamate

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-((3-(aminomethyl)phenyl)methyl)carbamate108467-99-872 % similar Boc-3-aminomethylbenzoic acid117445-22-464 % similar N-Boc-M-phenylenediamine68621-88-561 % similar 1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene108468-00-459 % similar tert-Butyl 4-aminophenethylcarbamate94838-59-258 % similar 4-[(tert-Butoxycarbonylamino)methyl]benzoic acid33233-67-952 % similar 4-(tert-Butoxycarbonylaminomethyl)phenylboronic acid489446-42-652 % similar tert-Butyl 3-aminobenzoate92146-82-251 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 tert-Butyl N-[(4-aminophenyl)methyl]carbamate94838-55-8

Elsewhere

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