3-(Butylphenylamino)propanenitrile

C₁₃H₁₈N₂CAS 61852-40-2202.30 g/mol

Open in Covalent MOL file

Nitrile Tertiary amine

Properties

Molecular formula: C₁₃H₁₈N₂
Molar mass: 202.30 g/mol
Exact mass: 202.1470 Da
logP: 3.21Crippen estimate
Polar surface area: 27.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 6

Hazards

Warning

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

61852-40-2

SMILES

CCCCN(CCC#N)c1ccccc1

InChIKey

KMGZOJSHGRNXOC-UHFFFAOYSA-N

InChI

InChI=1S/C13H18N2/c1-2-3-11-15(12-7-10-14)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,11-12H2,1H3

Weigh it out

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

Names and synonyms

4 names

Propanenitrile, 3-(butylphenylamino)-
Propionitrile, 3-N-butylanilino-
N-Butyl-N-(β-cyanoethyl)aniline
N-Butyl-N-(2-cyanoethyl)aniline

Work with 3-(Butylphenylamino)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,N-Dibutylbenzenamine613-29-676 % similar 3,3′-(Phenylimino)bis[propanenitrile]1555-66-472 % similar 3-(Ethylphenylamino)propanenitrile148-87-867 % similar 2-(Butylphenylamino)ethanol3046-94-463 % similar 3-[(2-Hydroxyethyl)phenylamino]propanenitrile92-64-860 % similar N1,N1,N4,N4-Tetrakis[4-(dibutylamino)phenyl]-1,4-benzenediamine4182-80-355 % similar N-(2-Cyanoethyl)-N-methylaniline94-34-854 % similar 1-Phenylpyrrolidine4096-21-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Rel-(3aR,6aS)-Octahydro-2-(phenylmethyl)pyrrolo[3,4-c]pyrrole172739-04-7 1-Cinnamylpiperazine18903-01-0 trans-1-Cinnamylpiperazine87179-40-6

Elsewhere

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