3-[(4-Formylphenyl)methylamino]propanenitrile

C₁₁H₁₂N₂OCAS 94-21-3188.23 g/mol

Open in Covalent MOL file

Aldehyde Nitrile Tertiary amine

Properties

Molecular formula: C₁₁H₁₂N₂O
Molar mass: 188.23 g/mol
Exact mass: 188.0950 Da
Melting point: 68–71 °C
logP: 1.85Crippen estimate
Polar surface area: 44.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed31.4% of notifiers
H312 Harmful in contact with skin25.5% of notifiers
H315 Causes skin irritation25.5% of notifiers
H317 May cause an allergic skin reaction68% of notifiers
H319 Causes serious eye irritation25.5% of notifiers
H332 Harmful if inhaled25.5% of notifiers
H335 May cause respiratory irritation93.5% of notifiers
H412 Harmful to aquatic life with long lasting effects68% of notifiers

Aggregated from 153 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

94-21-3

SMILES

CN(CCC#N)c1ccc(C=O)cc1

InChIKey

DNRTTXXWWAKULZ-UHFFFAOYSA-N

InChI

InChI=1S/C11H12N2O/c1-13(8-2-7-12)11-5-3-10(9-14)4-6-11/h3-6,9H,2,8H2,1H3

Weigh it out

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

Names and synonyms

8 names

Propanenitrile, 3-[(4-formylphenyl)methylamino]-
Propionitrile, 3-(p-formyl-N-methylanilino)-
Benzaldehyde, p-[(2-cyanoethyl)methylamino]-
4-[(2-Cyanoethyl)methylamino]benzaldehyde
4-(N-Methyl-N-(2-cyanoethyl)amino)benzaldehyde
N-Methyl-N-(2-cyanoethyl)-4-aminobenzaldehyde
4-(N-Methyl-N-(cyanoethyl)amino)benzaldehyde
4-Cyanoethylmethylaminobenzaldehyde

Work with 3-[(4-Formylphenyl)methylamino]propanenitrile

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

N-(2-Cyanoethyl)-N-methylaniline94-34-863 % similar 4-((2-Chloroethyl)methylamino)benzaldehyde94-31-562 % similar 4-[(2-Hydroxyethyl)(methyl)amino]benzaldehyde1201-91-861 % similar 4-(4-Methyl-1-piperazinyl)benzaldehyde27913-99-148 % similar para-Dimethylaminobenzaldehyde100-10-747 % similar 3-[Ethyl(4-formyl-3-methylphenyl)amino]propanenitrile119-97-145 % similar 4-(1-Pyrrolidinyl)benzaldehyde51980-54-245 % similar 2-(4-Formylphenoxy)acetonitrile385383-45-944 % similar

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

Same formula

(1-Benzyl-1H-imidazol-2-yl)methanol5376-10-3 Antipyrine60-80-0 (-)-Vasicine6159-55-3 1-p-Tolyl-3-methyl-5-pyrazolone86-92-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook