1-Benzyl-1,4-diazepane

C₁₂H₁₈N₂CAS 4410-12-2190.29 g/mol

Open in Covalent MOL file

Secondary amine Tertiary amine

Properties

Molecular formula: C₁₂H₁₈N₂
Molar mass: 190.29 g/mol
Exact mass: 190.1470 Da
logP: 1.48Crippen estimate
Polar surface area: 15.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed89.1% of notifiers
H315 Causes skin irritation91.3% of notifiers
H319 Causes serious eye irritation91.3% of notifiers
H335 May cause respiratory irritation91.3% of notifiers

Aggregated from 46 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

4410-12-2

SMILES

C1CNCCN(C1)CC2=CC=CC=C2

InChIKey

JTJTYCPQUOROFM-UHFFFAOYSA-N

InChI

InChI=1S/C12H18N2/c1-2-5-12(6-3-1)11-14-9-4-7-13-8-10-14/h1-3,5-6,13H,4,7-11H2

Weigh it out

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

Work with 1-Benzyl-1,4-diazepane

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-Benzylpiperazine2759-17-388 % similar 1-Benzylpiperazine2759-28-688 % similar Plerixafor110078-46-179 % similar 4-Benzylpiperazine hydrochloride110475-31-579 % similar Benzylpiperazine dihydrochloride5321-63-179 % similar 1,1′-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane] hydrochloride (1:8)155148-31-571 % similar 1-[(4-Fluorophenyl)methyl]hexahydro-1H-1,4-diazepine76141-89-469 % similar 1-Benzylpiperidine2905-56-867 % 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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