chempirical

4-Butoxyphenylacetonitrile

C12H15NOCAS 38746-93-9189.26 g/mol

Open in Covalent MOL file
ON
EtherNitrile

Properties

Molecular formula
C12H15NO
Molar mass
189.26 g/mol
Exact mass
189.1154 Da
logP
2.93Crippen estimate
Polar surface area
33.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
38746-93-9
SMILES
CCCCOC1=CC=C(C=C1)CC#N
InChIKey
SKTHXBXIQFAXPC-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO/c1-2-3-10-14-12-6-4-11(5-7-12)8-9-13/h4-7H,2-3,8,10H2,1H3

Weigh it out

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

Work with 4-Butoxyphenylacetonitrile

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

2-(4-Ethoxyphenyl)acetonitrile6775-77-570 % similar 4-Butoxybenzonitrile5203-14-561 % similar 4-Butoxybenzenemethanol6214-45-558 % similar Butyl phenyl ether1126-79-058 % similar 4′-Butoxy[1,1′-biphenyl]-4-carbonitrile52709-87-256 % similar (4-Methoxyphenyl)acetonitrile104-47-254 % similar 4-(Phenylmethoxy)benzeneacetonitrile838-96-054 % similar 4-N-Heptyloxybenzonitrile29147-88-454 % similar

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

Same formula

4-(Piperidin-1-yl)benzaldehyde10338-57-5 2-(Piperidin-1-yl)benzaldehyde34595-26-1 1-Benzyl-4-piperidone3612-20-2 1-Benzyl-3-piperidone40114-49-6 8-Hydroxyjulolidine41175-50-2 7-Ethyl-1H-indole-3-ethanol41340-36-7 Benzoylpiperidine776-75-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook