1-Benzyl-3-aminopyrrolidine

C₁₁H₁₆N₂CAS 18471-40-4176.26 g/mol

Open in Covalent MOL file

Primary amine Tertiary amine

Properties

Molecular formula: C₁₁H₁₆N₂
Molar mass: 176.26 g/mol
Exact mass: 176.1313 Da
logP: 1.22Crippen estimate
Polar surface area: 29.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed95.2% of notifiers
H315 Causes skin irritation97.6% of notifiers
H319 Causes serious eye irritation97.6% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

18471-40-4

SMILES

C1CN(CC1N)CC2=CC=CC=C2

InChIKey

HBVNLKQGRZPGRP-UHFFFAOYSA-N

InChI

InChI=1S/C11H16N2/c12-11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,12H2

Weigh it out

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

Work with 1-Benzyl-3-aminopyrrolidine

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.

(3R)-1-Benzylpyrrolidin-3-amine114715-39-8Defined stereoisomer (3S)-(+)-1-Benzyl-3-aminopyrrolidine114715-38-7Defined stereoisomer (S)-3-Amino-1-benzylpyrrolidine dihydrochloride131852-54-5Salt, defined stereoisomer

Similar compounds

(R)-3-Amino-1-benzylpiperidine168466-84-081 % similar (3S)-1-(Phenylmethyl)-3-piperidinamine168466-85-181 % similar 1-Benzylpiperidin-3-amine60407-35-481 % similar 1-Benzyl-4-piperidylamine50541-93-079 % similar (3S)-1-(Phenylmethyl)-3-piperidinamine dihydrochloride307532-02-174 % similar 1-Benzylpiperidin-4-amine dihydrochloride1205-72-772 % similar 1-Phenethyl-piperidin-4-ylamine51448-56-763 % similar (1-Benzylpyrrolidin-3-yl)methanamine93138-61-560 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Piperidin-1-yl)aniline2359-60-6 1-Benzylpiperazine2759-17-3 1-Benzylpiperazine2759-28-6 2-Mepp39512-51-1 1-(p-Tolyl)piperazine39593-08-3 2-(Piperidin-1-yl)aniline39643-31-7

Elsewhere

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