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Molecule
5-tert-Butyl-2-hydroxyaniline
CAS: 1199-46-8 · C10H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1199-46-8
- Molecular Formula
- C10H15NO
- Molecular Mass
- 165.24 g/mol
Identifiers
CAS Registry Number
1199-46-8
SMILES
CC(C)(C)c1ccc(O)c(N)c1
InChI Key
RPJUVNYXHUCRMG-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,11H2,1-3H3
Names and Synonyms
- 5-tert-Butyl-2-hydroxyaniline Synonym
- 2-Amino-4-Tert-Butylphenol Synonym
- Phenol, 2-amino-4-(1,1-dimethylethyl)- Synonym
- Phenol, 2-amino-4-tert-butyl- Synonym
- 2-Amino-4-(1,1-dimethylethyl)phenol Synonym
- 2-Amino-4-tert-butylphenol Synonym
- 4-tert-Butyl-2-aminophenol Synonym
- o-Amino-p-tert-butylphenol Synonym
- 2-Amino-4-t-butylphenol Synonym
- NSC 23803 Synonym
- 2-Hydroxy-5-tert-butylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.24 g/mol | CAS Common Chemistry |
| 165.23599999999996 g/mol | RDKit | |
| 165.236 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1N)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RPJUVNYXHUCRMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C | CAS Common Chemistry |
| Name | 2-Amino-4-tert-butylphenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.2719000000000005 | RDKit |
| 2.2719 | RDKit | |
| 2.18 | chempirical lib | |
| Molar Refractivity | 51.21920000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 165.1153641 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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.
External Resources
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MW = 165.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO.
