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Molecule
Α-[(1S)-1-Aminoethyl]-Α-Phenylbenzenemethanol
CAS: 78603-91-5 · C15H17NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78603-91-5
- Molecular Formula
- C15H17NO
- Molecular Mass
- 227.31 g/mol
Identifiers
CAS Registry Number
78603-91-5
SMILES
C[C@H](N)C(O)(c1ccccc1)c1ccccc1
InChI Key
FMBMNSFOFOAIMZ-LBPRGKRZSA-N
InChI
InChI=1S/C15H17NO/c1-12(16)15(17,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,17H,16H2,1H3/t12-/m0/s1
Names and Synonyms
- Α-[(1S)-1-Aminoethyl]-Α-Phenylbenzenemethanol Common Name
- Benzenemethanol, α-[(1S)-1-aminoethyl]-α-phenyl- Synonym
- Benzenemethanol, α-(1-aminoethyl)-α-phenyl-, (S)- Synonym
- α-[(1S)-1-Aminoethyl]-α-phenylbenzenemethanol Synonym
- (S)-2-Amino-1,1-diphenyl-1-propanol Synonym
- (S)-β-Hydroxy-α-methyl-β-phenylbenzeneethanamine Synonym
- (2S)-2-Amino-1,1-diphenylpropan-1-ol Synonym
- (S)-(-)-2-Amino-1,1-diphenyl-1-propanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.31 g/mol | CAS Common Chemistry |
| 227.307 g/mol | RDKit | |
| Canonical SMILES | OC(C=1C=CC=CC1)(C=2C=CC=CC2)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H17NO/c1-12(16)15(17,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,17H,16H2,1H3/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FMBMNSFOFOAIMZ-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 98-100 °C | CAS Common Chemistry |
| Name | α-[(1S)-1-Aminoethyl]-α-phenylbenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 2.2697000000000003 | RDKit |
| 2.2697 | RDKit | |
| Molar Refractivity | 69.53220000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 227.131014164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 227.31 g/mol. Edit any field — others recompute live.
