4-Piperazin-1-ylmethyl-benzoic acid methyl ester

C₁₃H₁₈N₂O₂CAS 86620-81-7234.30 g/mol

Open in Covalent MOL file

Ester Secondary amine Tertiary amine

Properties

Molecular formula: C₁₃H₁₈N₂O₂
Molar mass: 234.30 g/mol
Exact mass: 234.1368 Da
logP: 0.88Crippen estimate
Polar surface area: 41.6 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3

Hazards

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

Identifiers

CAS number

86620-81-7

SMILES

COC(=O)C1=CC=C(C=C1)CN2CCNCC2

InChIKey

XJIVYTXCTMWGLR-UHFFFAOYSA-N

InChI

InChI=1S/C13H18N2O2/c1-17-13(16)12-4-2-11(3-5-12)10-15-8-6-14-7-9-15/h2-5,14H,6-10H2,1H3

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Names and synonyms

1 names

Methyl 4-[(piperazin-1-yl)methyl]benzoate

Work with 4-Piperazin-1-ylmethyl-benzoic acid methyl ester

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

Methyl 4-((4-methylpiperazin-1-yl)methyl)benzoate314268-40-170 % similar Methyl 4-(chloromethyl)benzoate34040-64-756 % similar 1-((4-Methoxyphenyl)methyl)piperazine21867-69-655 % similar Dimethyl terephthalate120-61-653 % similar Methyl 4-(aminomethyl)benzoate18469-52-853 % similar Methyl 4-(bromomethyl)benzoate2417-72-353 % similar Methyl 4-(hydroxymethyl)benzoate6908-41-453 % similar Methyl 4-(2-bromoethyl)benzoate136333-97-651 % similar

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

Same formula

(R)-3-Amino-1-N-cbz-piperidine1044560-96-4 4-(4-Methyl-1-piperazinylmethyl)benzoic acid106261-48-7 Benzyl 1,4-diazepane-1-carboxylate117009-97-9 (S)-2-(Aminomethyl)-1-cbz-pyrrolidine119020-03-0 4-Amino-piperidine-1-carboxylic acid benzyl ester120278-07-1 Lenacil2164-08-1 3-Cbz-aminopiperidine hcl31648-54-1 Phenylmethyl (3S)-3-methyl-1-piperazinecarboxylate612493-87-5

Elsewhere

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