4-(3-Aminophenyl)-2-methyl-3-butyn-2-ol

C₁₁H₁₃NOCAS 69088-96-6175.23 g/mol

Open in Covalent MOL file

Alcohol Alkyne Primary amine

Properties

Molecular formula: C₁₁H₁₃NO
Molar mass: 175.23 g/mol
Exact mass: 175.0997 Da
Melting point: 117–118 °C
logP: 1.39Crippen estimate
Polar surface area: 46.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H317 May cause an allergic skin reaction50% of notifiers
H319 Causes serious eye irritation50% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

69088-96-6

SMILES

CC(C)(O)C#Cc1cccc(N)c1

InChIKey

DQPSETABKZMTEZ-UHFFFAOYSA-N

InChI

InChI=1S/C11H13NO/c1-11(2,13)7-6-9-4-3-5-10(12)8-9/h3-5,8,13H,12H2,1-2H3

Weigh it out

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

Names and synonyms

5 names

3-Butyn-2-ol, 4-(3-aminophenyl)-2-methyl-
1-(3-Aminophenyl)-3-hydroxy-3-methyl-1-butyne
M-APACB
3-(3-Hydroxy-3-methylbutyn-1-yl)aniline
2-Methyl-4-(3-aminophenyl)-3-butyn-2-ol

Work with 4-(3-Aminophenyl)-2-methyl-3-butyn-2-ol

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

3-Aminobenzonitrile2237-30-144 % similar 3-Ethynylaniline54060-30-944 % similar 3-Ethynylaniline hydrochloride207226-02-641 % similar 3-(1,1-Dimethylethyl)benzenamine5369-19-741 % similar M-Phenylenediamine108-45-239 % similar M-Toluidine108-44-136 % similar 3-Aminophenol591-27-536 % similar 2,5-Dimethyl-3-hexyne-2,5-diol142-30-335 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Ethyl-1-methyl-1,3-dihydro-2H-indol-2-one2525-35-1 Indole-3-propanol3569-21-9 4-(1-Pyrrolidinyl)benzaldehyde51980-54-2 4-Butoxybenzonitrile5203-14-5 1-Benzyl-3-pyrrolidone5291-77-0 4-(Dimethylamino)cinnamaldehyde6203-18-5 4-N-Butylphenyl isocyanate69342-47-8 1-(Phenylmethyl)-3-pyrrolidinone775-16-6

Elsewhere

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