1-(3-phenylpropyl)piperidin-3-amine; sulfuric acid

• ChemBase ID: 15885
• Molecular Formular: C14H24N2O4S
• Molecular Mass: 316.41636
• Monoisotopic Mass: 316.14567826
• SMILES: C1C(CN(CC1)CCCc1ccccc1)N.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C14H22N2.H2O4S/c15-14-9-5-11-16(12-14)10-4-8-13-6-2-1-3-7-13;1-5(2,3)4/h1-3,6-7,14H,4-5,8-12,15H2;(H2,1,2,3,4)
• InChIKey: HCGQJULCGLLCAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)piperidin-3-amine; sulfuric acid
• IUPAC Traditional name: 1-(3-phenylpropyl)piperidin-3-amine; sulfuric acid
• Synonyms: 1-(3-Phenylpropyl)piperidin-3-amine sulfate

Database IDs

• MDL Number: MFCD06801205
• PubChem SID: 160979192
• PubChem CID: 45075106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.497848
• LogD (pH = 7.4): -0.25875753
• Log P: 2.3164532
• Molar Refractivity: 69.1177 cm^3
• Polarizability: 27.369953 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false