[4-(morpholine-4-carbonyl)phenyl]methanamine hydrochloride

• ChemBase ID: 253292
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C(=O)(N1CCOCC1)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCOCC1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c13-9-10-1-3-11(4-2-10)12(15)14-5-7-16-8-6-14;/h1-4H,5-9,13H2;1H
• InChIKey: PBXNVLAMBIHOQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(morpholine-4-carbonyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(morpholine-4-carbonyl)phenyl]methanamine hydrochloride
• Synonyms: 1-[4-(morpholin-4-ylcarbonyl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD09332292
• PubChem SID: 164309202
• PubChem CID: 17433449

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7962809
• LogD (pH = 7.4): -1.7647009
• Log P: 0.17850623
• Molar Refractivity: 62.4777 cm^3
• Polarizability: 23.853416 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): -0.276

Product Information

• Purity: 95%
• Salt Data: HCl