[3-(piperidine-1-carbonyl)phenyl]methanamine hydrochloride

• ChemBase ID: 257636
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: C(=O)(N1CCCCC1)c1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)C(=O)N1CCCCC1.Cl
• InChI: InChI=1S/C13H18N2O.ClH/c14-10-11-5-4-6-12(9-11)13(16)15-7-2-1-3-8-15;/h4-6,9H,1-3,7-8,10,14H2;1H
• InChIKey: JUKMYFGNCICHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(piperidine-1-carbonyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-(piperidine-1-carbonyl)phenyl]methanamine hydrochloride
• Synonyms: 1-[3-(piperidin-1-ylcarbonyl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD11505510
• PubChem SID: 164313546
• PubChem CID: 42943443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6603452
• LogD (pH = 7.4): -0.35505304
• Log P: 1.2473729
• Molar Refractivity: 65.5452 cm^3
• Polarizability: 25.003654 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.752

Product Information

• Purity: 95%