trans-4-(Boc-aminomethyl)-cyclohexanemethanamine

C₁₃H₂₆N₂O₂CAS 166168-16-7242.36 g/mol

Open in Covalent MOL file

Carbamate Primary amine

Properties

Molecular formula: C₁₃H₂₆N₂O₂
Molar mass: 242.36 g/mol
Exact mass: 242.1994 Da
logP: 2.28Crippen estimate
Polar surface area: 64.3 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

166168-16-7

SMILES

CC(C)(C)OC(=O)NCC1CCC(CC1)CN

InChIKey

NYXOBVVHJZENCO-UHFFFAOYSA-N

InChI

InChI=1S/C13H26N2O2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h10-11H,4-9,14H2,1-3H3,(H,15,16)

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Names and synonyms

1 names

tert-Butyl N-((4-(aminomethyl)cyclohexyl)methyl)carbamate

Work with trans-4-(Boc-aminomethyl)-cyclohexanemethanamine

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

4-(Boc-aminomethyl)piperidine135632-53-069 % similar tert-Butyl (4-oxocyclohexyl) methylcarbamate809273-70-966 % similar tert-Butyl N-(azetidin-3-ylmethyl)carbamate91188-15-764 % similar (1r,4r)-4-((((tert-Butoxy)carbonyl)amino)methyl)cyclohexane-1-carboxylic acid162046-58-463 % similar Boc-tranexamic acid27687-14-563 % similar 3-Boc-aminomethylpyrrolidine149366-79-063 % similar (S)-3-N-Boc-aminomethyl pyrrolidine173340-26-663 % similar 3-N-Boc-aminomethylpiperidine142643-29-659 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,1-Dimethylethyl (2S)-2-(2-methylpropyl)-1-piperazinecarboxylate674792-06-4

Elsewhere

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