(αS)-3-Methoxy-α-methylbenzenemethanamine

C₉H₁₃NOCAS 82796-69-8151.21 g/mol

Open in Covalent MOL file

Ether Primary amine

Properties

Molecular formula: C₉H₁₃NO
Molar mass: 151.21 g/mol
Exact mass: 151.0997 Da
logP: 1.71Crippen estimate
Polar surface area: 35.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H317 May cause an allergic skin reaction70.9% of notifiers
H318 Causes serious eye damage71.6% of notifiers
H331 Toxic if inhaled25.7% of notifiers
H332 Harmful if inhaled70.9% of notifiers
H412 Harmful to aquatic life with long lasting effects97.3% of notifiers

Aggregated from 148 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

82796-69-8

SMILES

COc1cccc([C@H](C)N)c1

InChIKey

CJWGCBRQAHCVHW-ZETCQYMHSA-N

InChI

InChI=1S/C9H13NO/c1-7(10)8-4-3-5-9(6-8)11-2/h3-7H,10H2,1-2H3/t7-/m0/s1

Weigh it out

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

Names and synonyms

10 names

Benzenemethanamine, 3-methoxy-α-methyl-, (αS)-
Benzenemethanamine, 3-methoxy-α-methyl-, (S)-
(S)-m-Methoxy-α-phenethylamine
(S)-m-Methoxy-α-phenylethylamine
(S)-1-(3-Methoxyphenyl)ethylamine
[(1S)-1-(3-Methoxyphenyl)ethyl]amine
[(S)-(-)-1-(3-Methoxyphenyl)ethyl]amine
(S)-1-(3-Methoxyphenyl)ethanamine
(1S)-1-(3-Methoxyphenyl)ethanamine
(1S)-1-(3-Methoxyphenyl)ethan-1-amine

Work with (αS)-3-Methoxy-α-methylbenzenemethanamine

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.

(R)-1-(3-Methoxyphenyl)ethylamine88196-70-7Enantiomer 3-Methoxy-α-methylbenzenemethanamine62409-13-6Stereo not defined

Similar compounds

(+)-1-(4-Methoxyphenyl)ethylamine22038-86-461 % similar (αS)-4-Methoxy-α-methylbenzenemethanamine41851-59-661 % similar 1-(4-Methoxyphenyl)ethylamine6298-96-061 % similar (R)-1-(3-Fluorophenyl)ethanamine761390-58-355 % similar 1,3-Dimethoxybenzene151-10-054 % similar (S)-1-(3-Bromophenyl)ethylamine139305-96-753 % similar (R)-1-(3-Bromophenyl)ethanamine176707-77-053 % similar (S)-α-Phenethylamine2627-86-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzylethanolamine104-63-2 3-Ethylamino-p-cresol120-37-6 γ-Aminobenzenepropanol14593-04-5 3-Methoxy-N,N-dimethylbenzenamine15799-79-8 Phenylalaninol16088-07-6 4-(Dimethylamino)benzyl alcohol1703-46-4 (R)-3-Amino-3-phenylpropan-1-ol170564-98-4 3-Methoxyphenethylamine2039-67-0

Elsewhere

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