1,2,5-trimethyl-N-(2-phenylethyl)-4-(prop-2-en-1-yl)piperidin-4-amine

• ChemBase ID: 11605
• Molecular Formular: C19H30N2
• Molecular Mass: 286.4549
• Monoisotopic Mass: 286.24089897
• SMILES: C1(C(CC(N(C1)C)C)(NCCc1ccccc1)CC=C)C
• Canonical SMILES: C=CCC1(NCCc2ccccc2)CC(C)N(CC1C)C
• InChI: InChI=1S/C19H30N2/c1-5-12-19(14-17(3)21(4)15-16(19)2)20-13-11-18-9-7-6-8-10-18/h5-10,16-17,20H,1,11-15H2,2-4H3
• InChIKey: HOFFNRHAINUGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-trimethyl-N-(2-phenylethyl)-4-(prop-2-en-1-yl)piperidin-4-amine
• IUPAC Traditional name: 1,2,5-trimethyl-N-(2-phenylethyl)-4-(prop-2-en-1-yl)piperidin-4-amine
• Synonyms: (4-Allyl-1,2,5-trimethyl-piperidin-4-yl)-phenethyl-amine

Database IDs

• CAS Number: 436811-32-4
• MDL Number: MFCD03110579
• PubChem SID: 160974912
• PubChem CID: 3150626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.070558
• LogD (pH = 7.4): -0.085282296
• Log P: 3.6866403
• Molar Refractivity: 92.1546 cm^3
• Polarizability: 36.373264 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false