(s)-3-(methylamino)-1-phenylpropanol (114133-37-8)
- Iupac Name：(1S)-3-(methylamino)-1-phenylpropan-1-ol
- CAS No.: 114133-37-8
- Molecular Weight：165.236
- Modify Date.: 2026-08-28 10:37
1. Names and Identifiers
- 1.1 Name
- (s)-3-(methylamino)-1-phenylpropanol (114133-37-8)
- 1.2 Synonyms
(S)-3-(Methylamino)-1-phenyl-1-propanol(S)-3-(MethylaMino)-1-phenylpropan-1-ol(S)-N-Methyl-3-ol-3-phenylpropanamine(S)-3-(methylamino)-1-phenylpropanol(S)-N-Methyl-3-phenyl-3-hydroxypropylamineAtomoxetine EP Impurity H (S-Isomer)Benzenemethanol, a-[2-(methylamino)ethyl]-, (S)-Benzenemethanol, α-[2-(methylamino)ethyl]-, (αS)-N-Methyl((S)-3-hydroxy-3-phenylpropyl)amine
- 1.3 CAS No.
- 114133-37-8
- 1.4 CID
- 7439089
- 1.5 Molecular Formula
- C10H15NO (isomer)
- 1.6 Inchi
- InChI=1S/C10H15NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-/m0/s1
- 1.7 InChIkey
- XXSDCGNHLFVSET-JTQLQIEISA-N
- 1.8 Canonical Smiles
- CNCCC(C1=CC=CC=C1)O
- 1.9 Isomers Smiles
- CNCC[C@@H](C1=CC=CC=C1)O
2. Properties
- 2.1 Density
- 1.017
- 2.1 Boiling point
- 286.1°C at 760 mmHg
- 2.1 Refractive index
- 1.53
- 2.1 Flash Point
- 114.8°C
- 2.1 Precise Quality
- 165.11500
- 2.1 PSA
- 32.26000
- 2.1 logP
- 1.72040
- 2.1 pKa
- 14.24±0.20(Predicted)
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
5. Synthesis Route
114133-37-8Total: 36 Synthesis Route
6. Computational chemical data
- Molecular Weight: 165.236g/mol
- Molecular Formula: C10H15NO
- Compound Is Canonicalized: True
- XLogP3-AA: 1
- Exact Mass: 165.115364102
- Monoisotopic Mass: 165.115364102
- Complexity: 110
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 32.3
- Heavy Atom Count: 12
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYyAILAAgCAAiBCAAACAAAgAAAIiIAICIgINiKAkRCEcAAm0AEImAeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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