1-Benzyl-3-piperidone

C₁₂H₁₅NOCAS 40114-49-6189.26 g/mol

Open in Covalent MOL file

Ketone Tertiary amine

Properties

Molecular formula: C₁₂H₁₅NO
Molar mass: 189.26 g/mol
Exact mass: 189.1154 Da
logP: 1.85Crippen estimate
Polar surface area: 20.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

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

40114-49-6

SMILES

C1CC(=O)CN(C1)CC2=CC=CC=C2

InChIKey

BBQQULRBTOMLTC-UHFFFAOYSA-N

InChI

InChI=1S/C12H15NO/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2

Weigh it out

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

Names and synonyms

1 names

3-Piperidinone, 1-(phenylmethyl)-

Work with 1-Benzyl-3-piperidone

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.

1-Benzyl-3-piperidone hydrochloride hydrate50606-58-1Salt

Similar compounds

1-(Phenylmethyl)-3-pyrrolidinone775-16-680 % similar 1-Benzyl-hexahydro-4H-azepin-4-one1208-75-978 % similar 1-Benzylpiperidine2905-56-855 % similar 1-Benzyl-3-pyrrolidone5291-77-053 % similar N-Phenethyl-4-piperidinone39742-60-451 % similar Benzyl 3-oxopiperidine-1-carboxylate61995-20-851 % similar 1,4,7,10-Tetrabenzyl-1,4,7,10-tetraazacyclododecane18084-64-550 % similar N-Benzylaminodiacetic acid3987-53-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Piperidin-1-yl)benzaldehyde10338-57-5 2-(Piperidin-1-yl)benzaldehyde34595-26-1 1-Benzyl-4-piperidone3612-20-2 4-Butoxyphenylacetonitrile38746-93-9 8-Hydroxyjulolidine41175-50-2 7-Ethyl-1H-indole-3-ethanol41340-36-7 Benzoylpiperidine776-75-0

Elsewhere

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