chempirical

3-Methylbenzylpiperazine

C12H18N2CAS 5321-48-2190.29 g/mol

Open in Covalent MOL file
NHN
Secondary amineTertiary amine

Properties

Molecular formula
C12H18N2
Molar mass
190.29 g/mol
Exact mass
190.1470 Da
Melting point
110 °C
Boiling point
120–121 °C (at 2 Torr)
logP
1.40Crippen estimate
Polar surface area
15.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
5321-48-2
SMILES
Cc1cccc(CN2CCNCC2)c1
InChIKey
VTEOTZPEMDQENX-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3

Weigh it out

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

Names and synonyms

7 names
  • 1-(3-Methylbenzyl)piperazine
  • Piperazine, 1-[(3-methylphenyl)methyl]-
  • Piperazine, 1-(m-methylbenzyl)-
  • 1-[(3-Methylphenyl)methyl]piperazine
  • N-(m-Methylbenzyl)piperazine
  • 1-(m-Methylbenzyl)piperazine
  • NSC 30681

Work with 3-Methylbenzylpiperazine

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

1-Benzylpiperazine2759-17-365 % similar 1-Benzylpiperazine2759-28-665 % similar 1-(3-Chlorobenzyl)piperazine23145-91-763 % similar 1-(3-Fluorobenzyl)piperazine55513-19-463 % similar 4-Benzylpiperazine hydrochloride110475-31-559 % similar 1-Benzyl-1,4-diazepane4410-12-259 % similar Benzylpiperazine dihydrochloride5321-63-159 % similar 1-(3-Methylphenyl)piperazine41186-03-256 % similar

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

Same formula

1-(2,6-Dimethylphenyl)piperazine1012-91-5 1-(2,3-Dimethylphenyl)piperazine1013-22-5 1-(2,5-Dimethylphenyl)piperazine1013-25-8 1-(2,4-Dimethylphenyl)piperazine1013-76-9 1-(3,4-Dimethylphenyl)piperazine1014-05-7 (R)-3-Amino-1-benzylpiperidine168466-84-0 (3S)-1-(Phenylmethyl)-3-piperidinamine168466-85-1 (3S)-(+)-1-Benzyl-3-(methylamino)pyrrolidine169749-99-9

Elsewhere

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