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4-(3-Aminophenyl)-2-Methyl-3-Butyn-2-Ol
CAS: 69088-96-6 | C11H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69088-96-6
Molecular Formula:
C11H13NO
Molecular Mass:
175.23 g/mol
Names and Synonyms:
4-(3-Aminophenyl)-2-Methyl-3-Butyn-2-Ol
3-Butyn-2-ol, 4-(3-aminophenyl)-2-methyl-
4-(3-Aminophenyl)-2-methyl-3-butyn-2-ol
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
Identifiers:
SMILES:
CC(C)(O)C#Cc1cccc(N)c1
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
Key Properties
Melting Point
117-118 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.23 g/mol | CAS Common Chemistry |
| 175.231 g/mol | RDKit | |
| 175.099714036 g/mol | RDKit | |
| Canonical SMILES | OC(C#CC1=CC=CC(N)=C1)(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=DQPSETABKZMTEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | 4-(3-Aminophenyl)-2-methyl-3-butyn-2-ol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 1.3912 | RDKit |
| Molar Refractivity | 54.03020000000002 | RDKit |
