4-(2-Methylpropoxy)benzenemethanamine acetate (1:1)

C₁₃H₂₁NO₃CAS 955997-89-4239.31 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Primary amine

Properties

Molecular formula: C₁₃H₂₁NO₃
Molar mass: 239.31 g/mol
Exact mass: 239.1521 Da
logP: 2.27Crippen estimate
Polar surface area: 72.5 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4

Hazards

Danger

H301 Toxic if swallowed50% of notifiers
H302 Harmful if swallowed50% of notifiers
H331 Toxic if inhaled50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P301+P316, P301+P317, P304+P340, P316, P321, P330, P403+P233, P405, P501

Identifiers

CAS number

955997-89-4

SMILES

CC(C)COC1=CC=C(C=C1)CN.CC(=O)O

InChIKey

VPEGFBXWSGBVDN-UHFFFAOYSA-N

InChI

InChI=1S/C11H17NO.C2H4O2/c1-9(2)8-13-11-5-3-10(7-12)4-6-11;1-2(3)4/h3-6,9H,7-8,12H2,1-2H3;1H3,(H,3,4)

Weigh it out

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

Work with 4-(2-Methylpropoxy)benzenemethanamine acetate (1:1)

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.

Acetic acid64-19-7Free acid (2H3)Acetic (2H)acid1186-52-3Free acid, labelled (4-Isobutoxyphenyl)methanamine4734-09-2Free base Potassium acetate127-08-2Salt Aluminium diacetate142-03-0Salt Calcium acetate62-54-4Salt Copper(II) acetate142-71-2Salt Mercury(II) acetate1600-27-7Salt Lead(II) acetate301-04-2Salt Aluminium triacetate139-12-8Salt 4-Aminophenylmercuric acetate6283-24-5Salt Cobalt(II) acetate71-48-7Salt

Similar compounds

4-(Aminomethyl)benzoic acid56-91-739 % similar 4-[2-(Dimethylamino)ethoxy]benzenemethanamine20059-73-838 % similar 4-Methoxybenzylamine2393-23-938 % similar Atenolol29122-68-738 % similar 4-Isopropylphenoxyacetic acid1643-16-937 % similar Methyl 4-(aminomethyl)benzoate18469-52-836 % similar 4-(Difluoromethoxy)benzylamine177842-14-736 % similar 2,2′-[1,4-Phenylenebis(oxy)]bis[acetic acid]2245-53-635 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl 7-oxo-2-azaspiro[3.5]nonane-2-carboxylate1363381-22-9 Salbutamol18559-94-9 tert-Butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate203661-69-2 (-)-Salbutamol34391-04-3 N-Boc-9-azabicyclo[3.3.1]nonan-3-one512822-27-4

Elsewhere

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