1-(2-phenylethyl)piperidin-3-amine; sulfuric acid

• ChemBase ID: 15816
• Molecular Formular: C13H22N2O4S
• Molecular Mass: 302.38978
• Monoisotopic Mass: 302.13002819
• SMILES: C1CC(CN(C1)CCc1ccccc1)N.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C13H20N2.H2O4S/c14-13-7-4-9-15(11-13)10-8-12-5-2-1-3-6-12;1-5(2,3)4/h1-3,5-6,13H,4,7-11,14H2;(H2,1,2,3,4)
• InChIKey: MSEYJKOFUJZPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)piperidin-3-amine; sulfuric acid
• IUPAC Traditional name: 1-(2-phenylethyl)piperidin-3-amine; sulfuric acid
• Synonyms: 1-(2-Phenylethyl)piperidin-3-amine sulfate

Database IDs

• MDL Number: MFCD06801191
• PubChem SID: 160979123
• PubChem CID: 45075068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7995358
• LogD (pH = 7.4): -0.6086534
• Log P: 1.8718845
• Molar Refractivity: 64.5167 cm^3
• Polarizability: 25.522182 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false