1-(3-Chloropropyl)-4-methylpiperazine

C₈H₁₇ClN₂CAS 104-16-5176.69 g/mol

Open in Covalent MOL file

Alkyl halide Tertiary amine

Properties

Molecular formula: C₈H₁₇ClN₂
Molar mass: 176.69 g/mol
Exact mass: 176.1080 Da
Melting point: 128–130 °C
Boiling point: 82–83 °C (at 3 Torr)
logP: 0.86Crippen estimate
Polar surface area: 6.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed50% of notifiers
H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation25% of notifiers
H316 Causes mild skin irritation50% of notifiers
H319 Causes serious eye irritation25% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation25% of notifiers
H413 May cause long lasting harmful effects to aquatic life50% 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, P273, P280, P301+P316, 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

104-16-5

SMILES

CN1CCN(CCCCl)CC1

InChIKey

AUERUDPETOKUPT-UHFFFAOYSA-N

InChI

InChI=1S/C8H17ClN2/c1-10-5-7-11(8-6-10)4-2-3-9/h2-8H2,1H3

Weigh it out

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

Names and synonyms

7 names

Piperazine, 1-(3-chloropropyl)-4-methyl-
3-(4-Methylpiperazino)propyl chloride
1-Methyl-4-(3-chloropropyl)piperazine
1-Chloro-3-(4-methyl-1-piperazinyl)propane
N-(3-Chloropropyl)-N′-methylpiperazine
3-(4-Methyl-1-piperazinyl)propyl chloride
N-Methylpiperazinopropyl chloride

Work with 1-(3-Chloropropyl)-4-methylpiperazine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-(4-Methyl-1-piperazinyl)propyl chloride dihydrochloride2031-23-4Salt

Similar compounds

Chlormethine51-75-255 % similar 1-(3-Chloropropyl)-pyrrolidine hydrochloride57616-69-054 % similar 1-(3-Aminopropyl)-4-methylpiperazine4572-03-654 % similar 3-(4-Methyl-1-piperazine)propan-1-ol5317-33-954 % similar 3-Chloro-N,N-diethyl-1-propanamine104-77-852 % similar 4-(4-Methylpiperazin-1-yl)butan-1-ol56323-03-652 % similar N,N,4-Trimethyl-1-piperazineethanamine104-19-850 % similar 3-Chloro-N,N-dimethyl-1-propanamine109-54-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook