1-phenyl-3-(piperidin-1-yl)propan-1-amine

• ChemBase ID: 31335
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(CCC(c2ccccc2)N)CCCCC1
• Canonical SMILES: NC(c1ccccc1)CCN1CCCCC1
• InChI: InChI=1S/C14H22N2/c15-14(13-7-3-1-4-8-13)9-12-16-10-5-2-6-11-16/h1,3-4,7-8,14H,2,5-6,9-12,15H2
• InChIKey: AQRWYAQXDIBCCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(piperidin-1-yl)propan-1-amine
• IUPAC Traditional name: 1-phenyl-3-(piperidin-1-yl)propan-1-amine
• Synonyms: 1-Phenyl-3-piperidin-1-yl-propylamine

Database IDs

• MDL Number: MFCD04971047
• PubChem SID: 160994642
• PubChem CID: 13799091

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2428794
• LogD (pH = 7.4): -0.9065388
• Log P: 2.0877516
• Molar Refractivity: 69.2281 cm^3
• Polarizability: 27.446875 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