(S)-3-Amino-1-benzylpyrrolidine dihydrochloride

C₁₁H₁₈Cl₂N₂CAS 131852-54-5249.18 g/mol

Open in Covalent MOL file

Primary amine Tertiary amine

Properties

Molecular formula: C₁₁H₁₈Cl₂N₂
Molar mass: 249.18 g/mol
Exact mass: 248.0847 Da
logP: 2.06Crippen estimate
Polar surface area: 29.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Danger

H314 Causes severe skin burns and eye damage50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

131852-54-5

SMILES

C1CN(C[C@H]1N)CC2=CC=CC=C2.Cl.Cl

InChIKey

NBBRIIZFMWSCHJ-IDMXKUIJSA-N

InChI

InChI=1S/C11H16N2.2ClH/c12-11-6-7-13(9-11)8-10-4-2-1-3-5-10;;/h1-5,11H,6-9,12H2;2*1H/t11-;;/m0../s1

Weigh it out

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

Names and synonyms

1 names

(3S)-1-Benzylpyrrolidin-3-amine dihydrochloride

Work with (S)-3-Amino-1-benzylpyrrolidine dihydrochloride

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-amine114715-39-8Free base, enantiomer (3S)-(+)-1-Benzyl-3-aminopyrrolidine114715-38-7Free base 1-Benzyl-3-aminopyrrolidine18471-40-4Free base, stereo not defined

Similar compounds

(3S)-1-(Phenylmethyl)-3-piperidinamine dihydrochloride307532-02-182 % similar 1-Benzylpiperidin-4-amine dihydrochloride1205-72-781 % similar (R)-3-Amino-1-benzylpiperidine168466-84-074 % similar (3S)-1-(Phenylmethyl)-3-piperidinamine168466-85-174 % similar 1-Benzylpiperidin-3-amine60407-35-474 % similar 1-Benzyl-4-piperidylamine50541-93-072 % similar 1-Phenethyl-piperidin-4-ylamine51448-56-757 % similar (1-Benzylpyrrolidin-3-yl)methanamine93138-61-555 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(3-Methylphenyl)piperazine dihydrochloride13078-13-2 Benzylpiperazine dihydrochloride5321-63-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook