(3S)-(+)-1-Benzyl-3-(methylamino)pyrrolidine

C₁₂H₁₈N₂CAS 169749-99-9190.29 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: 3
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed33.3% of notifiers
H314 Causes severe skin burns and eye damage33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H317 May cause an allergic skin reaction33.3% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

169749-99-9

SMILES

CN[C@H]1CCN(C1)CC2=CC=CC=C2

InChIKey

UEAYAIWNQQWSBK-LBPRGKRZSA-N

InChI

InChI=1S/C12H18N2/c1-13-12-7-8-14(10-12)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-/m0/s1

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

Names and synonyms

1 names

(3S)-1-Benzyl-N-methylpyrrolidin-3-amine

Work with (3S)-(+)-1-Benzyl-3-(methylamino)pyrrolidine

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

N-Methyl-1-(phenylmethyl)-4-piperidinamine7006-50-081 % similar (3R,4R)-1-Benzyl-N,4-dimethylpiperidin-3-amine477600-70-766 % similar 1-Benzyl-N,4-dimethyl-piperidin-3-amine dihydrochloride, (3R,4R)-1062580-52-261 % similar 3-Piperidinamine, N,4-dimethyl-1-(phenylmethyl)-, hydrochloride (1:2)1228879-37-561 % similar (3S,4S)-1-Benzyl-N,4-dimethylpiperidin-3-amine hydrochloride477600-68-361 % similar 1-Benzyl-4-(phenylamino)piperidine1155-56-260 % similar 1-Benzyl-3-acetamidopyrrolidine28506-01-660 % similar (3S)-1-(Phenylmethyl)-3-pyrrolidinol101385-90-456 % 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 1-(2-Pyridinyl)cyclohexanemethanamine204067-08-3

Elsewhere

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