[4-(piperidine-1-carbonyl)phenyl]methanamine

• ChemBase ID: 60375
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: c1c(ccc(c1)C(=O)N1CCCCC1)CN
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C13H18N2O/c14-10-11-4-6-12(7-5-11)13(16)15-8-2-1-3-9-15/h4-7H,1-3,8-10,14H2
• InChIKey: PTAQOEKCDLOHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(piperidine-1-carbonyl)phenyl]methanamine
• IUPAC Traditional name: [4-(piperidine-1-carbonyl)phenyl]methanamine
• Synonyms: 1-[4-(1-piperidinylcarbonyl)phenyl]methanamine; [4-(Piperidin-1-ylcarbonyl)benzyl]amine; 1-[4-(piperidin-1-ylcarbonyl)phenyl]methanamine

Database IDs

• CAS Number: 292635-34-8
• MDL Number: MFCD07366441
• PubChem SID: 162026116
• PubChem CID: 7131263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7274561
• LogD (pH = 7.4): -0.6961376
• Log P: 1.2473729
• Molar Refractivity: 65.5452 cm^3
• Polarizability: 25.003603 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.752

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%