Metabolite Amphetamine
- Name
- Amphetamine
- Description
- Not Available
- Structure
Structure for Amphetamine
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 135.2062
Monoisotopic: 135.104799421 - Chemical Formula
- C9H13N
- InChI Key
- KWTSXDURSIMDCE-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
- IUPAC Name
- 1-phenylpropan-2-amine
- SMILES
- CC(N)CC1=CC=CC=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 130.787961 predictedDarkChem Lite v0.1.0 [M-H]- 128.00558 predictedDeepCCS 1.0 (2019) [M-H]- 130.787961 predictedDarkChem Lite v0.1.0 [M-H]- 128.00558 predictedDeepCCS 1.0 (2019) [M+H]+ 131.851161 predictedDarkChem Lite v0.1.0 [M+H]+ 131.3176 predictedDeepCCS 1.0 (2019) [M+H]+ 131.851161 predictedDarkChem Lite v0.1.0 [M+H]+ 131.3176 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.120561 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.34662 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.120561 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.34662 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014328
- KEGG Compound
- C07514
- ChemSpider
- 13852819
- BindingDB
- 50005246
- ChEBI
- 132233
- ChEMBL
- CHEMBL405
- Wikipedia
- Amphetamine
- Predicted Properties
Property Value Source Water Solubility 1.74 mg/mL ALOGPS logP 1.85 ALOGPS logP 1.8 Chemaxon logS -1.9 ALOGPS pKa (Strongest Basic) 10.01 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 43.71 m3·mol-1 Chemaxon Polarizability 16.17 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon