(1-Hydroxycyclohexyl)(4-methoxyphenyl)acetonitrile

C₁₅H₁₉NO₂CAS 93413-76-4245.32 g/mol

Open in Covalent MOL file

Alcohol Ether Nitrile

Properties

Molecular formula: C₁₅H₁₉NO₂
Molar mass: 245.32 g/mol
Exact mass: 245.1416 Da
Melting point: 122–124 °C
logP: 3.00Crippen estimate
Polar surface area: 53.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled100% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from the 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, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

93413-76-4

SMILES

COc1ccc(C(C#N)C2(O)CCCCC2)cc1

InChIKey

ASYJSBPNAIDUHX-UHFFFAOYSA-N

InChI

InChI=1S/C15H19NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-10H2,1H3

Weigh it out

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

Names and synonyms

8 names

1-[Cyano(4-methoxyphenyl)methyl]cyclohexanol
Benzeneacetonitrile, α-(1-hydroxycyclohexyl)-4-methoxy-
Benzeneacetonitrile, α-(1-hydroxycyclohexyl)-4-methoxy-, (±)-
α-(1-Hydroxycyclohexyl)-4-methoxybenzeneacetonitrile
α-(p-Methoxyphenyl)-α-(1-hydroxycyclohexyl)acetonitrile
1-[Cyano(p-methoxyphenyl)methyl]cyclohexanol
(4-Methoxyphenyl)-(1-hydroxycyclohex-1-yl)acetonitrile
2-(1-Hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile

Work with (1-Hydroxycyclohexyl)(4-methoxyphenyl)acetonitrile

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.

1-[Cyano(4-methoxyphenyl)methyl]cyclohexanol131801-69-9

Similar compounds

1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexanol93413-77-558 % similar Venlafaxine93413-69-555 % similar 1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexanol hydrochloride130198-05-954 % similar Venlafaxine hydrochloride99300-78-452 % similar p,p'-Dimethoxybenzhydryl alcohol728-87-039 % similar 4-Methoxybenzhydryl alcohol720-44-539 % similar (S)-1-(4-Methoxyphenyl)ethanol1572-97-037 % similar 1-(4-Methoxyphenyl)ethanol3319-15-137 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Tasimelteon609799-22-6 Phenylmethyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate93779-31-8

Elsewhere

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