2-[2-(1-methylpiperidin-2-yl)ethoxy]-3-phenylpropan-1-amine

• ChemBase ID: 15408
• Molecular Formular: C17H28N2O
• Molecular Mass: 276.41702
• Monoisotopic Mass: 276.22016353
• SMILES: N1(C(CCOC(Cc2ccccc2)CN)CCCC1)C
• Canonical SMILES: NCC(Cc1ccccc1)OCCC1CCCCN1C
• InChI: InChI=1S/C17H28N2O/c1-19-11-6-5-9-16(19)10-12-20-17(14-18)13-15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-14,18H2,1H3
• InChIKey: JURREHZWAKPHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-methylpiperidin-2-yl)ethoxy]-3-phenylpropan-1-amine
• IUPAC Traditional name: 2-[2-(1-methylpiperidin-2-yl)ethoxy]-3-phenylpropan-1-amine
• Synonyms: 2-[2-(1-Methyl-2-piperidinyl)ethoxy]-3-phenylpropylamine

Database IDs

• MDL Number: MFCD06248390
• PubChem SID: 160978715
• PubChem CID: 45074948

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9681766
• LogD (pH = 7.4): -1.6243446
• Log P: 2.3892045
• Molar Refractivity: 84.6968 cm^3
• Polarizability: 33.55776 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false