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Molecule
4-(3-Aminophenyl)-2-Methyl-3-Butyn-2-Ol
CAS: 69088-96-6 · C11H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69088-96-6
- Molecular Formula
- C11H13NO
- Molecular Mass
- 175.23 g/mol
Identifiers
CAS Registry Number
69088-96-6
SMILES
CC(C)(O)C#Cc1cccc(N)c1
InChI Key
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
Names and Synonyms
- 4-(3-Aminophenyl)-2-Methyl-3-Butyn-2-Ol Systematic Name
- 3-Butyn-2-ol, 4-(3-aminophenyl)-2-methyl- Synonym
- 4-(3-Aminophenyl)-2-methyl-3-butyn-2-ol Synonym
- 1-(3-Aminophenyl)-3-hydroxy-3-methyl-1-butyne Synonym
- M-APACB Synonym
- 3-(3-Hydroxy-3-methylbutyn-1-yl)aniline Synonym
- 2-Methyl-4-(3-aminophenyl)-3-butyn-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.23 g/mol | CAS Common Chemistry |
| 175.231 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 175.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 175.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO.
