1-Benzyl-hexahydro-4H-azepin-4-one

C13H17NOCAS 1208-75-9203.29 g/mol

Open in Covalent MOL file
ON
KetoneTertiary amine

Properties

Molecular formula
C13H17NO
Molar mass
203.29 g/mol
Exact mass
203.1310 Da
logP
2.24Crippen estimate
Polar surface area
20.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
1208-75-9
SMILES
C1CC(=O)CCN(C1)CC2=CC=CC=C2
InChIKey
RRVIUDRKTCAHQZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO/c15-13-7-4-9-14(10-8-13)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2

Weigh it out

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

Work with 1-Benzyl-hexahydro-4H-azepin-4-one

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-Benzyl-4-piperidone3612-20-286 % similar 1-Benzyl-3-piperidone40114-49-678 % similar 1-(Phenylmethyl)-3-pyrrolidinone775-16-672 % similar 1-Benzyl-3-piperidone hydrochloride hydrate50606-58-171 % similar 1-Benzylpiperidine2905-56-858 % similar N-Benzoyl-4-perhydroazepinone15923-40-755 % similar 1,4,7,10-Tetrabenzyl-1,4,7,10-tetraazacyclododecane18084-64-553 % similar 1-Benzyl-3-pyrrolidone5291-77-051 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4'-Piperidinoacetophenone10342-85-5 4-Benzylaminocyclohexanone142009-99-2 1-(Phenylmethyl)-4-piperidinecarboxaldehyde22065-85-6 2-Isocyanato-1,3-bis(1-methylethyl)benzene28178-42-9 1-Benzyl-3-methylpiperidin-4-one34737-89-8 N-Phenethyl-4-piperidinone39742-60-4 2,6,7,8-Tetrahydro-1H-indeno[5,4-B]furan-8-ylethylamine448964-37-2 Crotamiton483-63-6

Elsewhere

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