3-(2-phenylmorpholin-4-yl)propan-1-amine

• ChemBase ID: 118325
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(CC(OCC1)c1ccccc1)CCCN
• Canonical SMILES: NCCCN1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C13H20N2O/c14-7-4-8-15-9-10-16-13(11-15)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,14H2
• InChIKey: XBVJKHBMRMYZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylmorpholin-4-yl)propan-1-amine
• IUPAC Traditional name: 3-(2-phenylmorpholin-4-yl)propan-1-amine
• Synonyms: [3-(2-phenylmorpholin-4-yl)propyl]amine

Database IDs

• MDL Number: MFCD11987046
• PubChem SID: 162102788
• PubChem CID: 44116831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.027828
• LogD (pH = 7.4): -1.6116902
• Log P: 1.0188851
• Molar Refractivity: 66.1606 cm^3
• Polarizability: 26.249113 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.168

Product Information

• Purity: 95+%