1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine; sulfuric acid

• ChemBase ID: 15810
• Molecular Formular: C16H28N2O4S
• Molecular Mass: 344.46952
• Monoisotopic Mass: 344.17697839
• SMILES: C1CCN(CC1N)Cc1ccc(cc1)CC(C)C.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.CC(Cc1ccc(cc1)CN1CCCC(C1)N)C
• InChI: InChI=1S/C16H26N2.H2O4S/c1-13(2)10-14-5-7-15(8-6-14)11-18-9-3-4-16(17)12-18;1-5(2,3)4/h5-8,13,16H,3-4,9-12,17H2,1-2H3;(H2,1,2,3,4)
• InChIKey: AKJDQBYCCQXRDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine; sulfuric acid
• IUPAC Traditional name: 1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine; sulfuric acid
• Synonyms: 1-(4-Isobutylbenzyl)piperidin-3-amine sulfate

Database IDs

• MDL Number: MFCD06800809
• PubChem SID: 160979117
• PubChem CID: 45075059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1730301
• LogD (pH = 7.4): 0.90481967
• Log P: 3.2728012
• Molar Refractivity: 78.5535 cm^3
• Polarizability: 31.058647 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