Venlafaxine

C₁₇H₂₇NO₂CAS 93413-69-5277.41 g/mol

Open in Covalent MOL file

Alcohol Ether Tertiary amine

Properties

Molecular formula: C₁₇H₂₇NO₂
Molar mass: 277.41 g/mol
Exact mass: 277.2042 Da
Melting point: 102–104 °C
pKa: 9.5
logP: 3.04Crippen estimate
Polar surface area: 32.7 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 5

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H360 May damage fertility or the unborn child33.3% of notifiers
H362 May cause harm to breast-fed children33.3% of notifiers
H411 Toxic to aquatic life with long lasting effects33.3% of notifiers

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

Precautionary statements

P203, P260, P263, P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P318, P330, P337+P317, P391, P405, P501

Identifiers

CAS number

93413-69-5

SMILES

COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1

InChIKey

PNVNVHUZROJLTJ-UHFFFAOYSA-N

InChI

InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3

Weigh it out

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

Names and synonyms

12 names

Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-
Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-, (±)-
1-[2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol
(±)-Venlafaxine
Venlafexine
Venlafaxin
Trevilor
Velafax
Venlafaxine XR
Venlor
Kanghong
1-[2-Dimethylamino(4-methoxyphenyl)ethyl] cyclohexanol

Work with Venlafaxine

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.

Venlafaxine hydrochloride99300-78-4Salt

Similar compounds

Desvenlafaxine93413-62-869 % similar 1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexanol93413-77-567 % similar 1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexanol hydrochloride130198-05-963 % similar 1-[Cyano(4-methoxyphenyl)methyl]cyclohexanol131801-69-955 % similar (1-Hydroxycyclohexyl)(4-methoxyphenyl)acetonitrile93413-76-455 % similar Desvenlafaxine succinate386750-22-753 % similar Tramadol27203-92-543 % similar Tramadol hydrochloride22204-88-241 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Padimate-O21245-02-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook