4-Hydroxy-1-(phenylmethyl)-4-piperidinecarbonitrile

C₁₃H₁₆N₂OCAS 6094-60-6216.28 g/mol

Open in Covalent MOL file

Alcohol Nitrile Tertiary amine

Properties

Molecular formula: C₁₃H₁₆N₂O
Molar mass: 216.28 g/mol
Exact mass: 216.1263 Da
Melting point: 102 °C
logP: 1.54Crippen estimate
Polar surface area: 47.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed95.6% of notifiers
H312 Harmful in contact with skin95.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled95.6% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 45 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

6094-60-6

SMILES

N#CC1(O)CCN(Cc2ccccc2)CC1

InChIKey

XQRLXUYZKZXSBN-UHFFFAOYSA-N

InChI

InChI=1S/C13H16N2O/c14-11-13(16)6-8-15(9-7-13)10-12-4-2-1-3-5-12/h1-5,16H,6-10H2

Weigh it out

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

Names and synonyms

5 names

4-Piperidinecarbonitrile, 4-hydroxy-1-(phenylmethyl)-
Isonipecotonitrile, 1-benzyl-4-hydroxy-
1-Benzyl-4-hydroxypiperidine-4-carbonitrile
1-Benzyl-4-hydroxypiperidin-4-carbonitrile
1-Benzyl-4-cyano-4-hydroxypiperidine

Work with 4-Hydroxy-1-(phenylmethyl)-4-piperidinecarbonitrile

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-cyano-4-phenylpiperidine hydrochloride71258-18-957 % similar 1-Benzyl-4,4-difluoropiperidine155137-18-153 % similar 1,4,7,10-Tetrabenzyl-1,4,7,10-tetraazacyclododecane18084-64-552 % similar Ethyl 4-cyano-1-(phenylmethyl)-4-piperidinecarboxylate123730-67-649 % similar 3-Benzyl-3,9-diaza-spiro[5.5]undecane189333-49-149 % similar 2,2'-((Phenylmethyl)imino)bisethanol101-32-649 % similar 1-Benzylpiperidine2905-56-847 % similar Tribenzylamine620-40-645 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-[Ethyl(4-formyl-3-methylphenyl)amino]propanenitrile119-97-1 2-(4-Methylpiperidin-4-yl)benzo[D]oxazole1341609-27-5

Elsewhere

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