3-(morpholin-4-yl)-1-phenylpropan-1-amine dihydrochloride

• ChemBase ID: 30873
• Molecular Formular: C13H22Cl2N2O
• Molecular Mass: 293.23258
• Monoisotopic Mass: 292.11091869
• SMILES: N1(CCC(c2ccccc2)N)CCOCC1.Cl.Cl
• Canonical SMILES: NC(c1ccccc1)CCN1CCOCC1.Cl.Cl
• InChI: InChI=1S/C13H20N2O.2ClH/c14-13(12-4-2-1-3-5-12)6-7-15-8-10-16-11-9-15;;/h1-5,13H,6-11,14H2;2*1H
• InChIKey: KWPJUBVGCSKYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-1-phenylpropan-1-amine dihydrochloride
• IUPAC Traditional name: 3-(morpholin-4-yl)-1-phenylpropan-1-amine dihydrochloride
• Synonyms: 3-Morpholin-4-yl-1-phenyl-propylamine dihydrochloride

Database IDs

• MDL Number: MFCD11506521
• PubChem SID: 160994180
• PubChem CID: 46736458

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9550993
• LogD (pH = 7.4): -1.2784884
• Log P: 1.0188851
• Molar Refractivity: 66.1606 cm^3
• Polarizability: 26.25117 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false