[1-(2-phenylethyl)piperidin-3-yl]methanamine dihydrochloride

• ChemBase ID: 50891
• Molecular Formular: C14H24Cl2N2
• Molecular Mass: 291.25976
• Monoisotopic Mass: 290.13165414
• SMILES: N1(CC(CN)CCC1)CCc1ccccc1.Cl.Cl
• Canonical SMILES: NCC1CCCN(C1)CCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H22N2.2ClH/c15-11-14-7-4-9-16(12-14)10-8-13-5-2-1-3-6-13;;/h1-3,5-6,14H,4,7-12,15H2;2*1H
• InChIKey: GXOWVPZKJPOJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-phenylethyl)piperidin-3-yl]methanamine dihydrochloride
• IUPAC Traditional name: [1-(2-phenylethyl)piperidin-3-yl]methanamine dihydrochloride
• Synonyms: C-(1-Phenethyl-piperidin-3-yl)-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD14707638
• PubChem SID: 162055654
• PubChem CID: 56832291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7109182
• LogD (pH = 7.4): -1.570445
• Log P: 1.9166391
• Molar Refractivity: 69.4567 cm^3
• Polarizability: 27.36915 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