[3-(dimethylamino)propyl](2-hydroxy-3-phenoxypropyl)amine

• ChemBase ID: 16653
• Molecular Formular: C14H24N2O2
• Molecular Mass: 252.35256
• Monoisotopic Mass: 252.18377802
• SMILES: c1(OCC(CNCCCN(C)C)O)ccccc1
• Canonical SMILES: OC(COc1ccccc1)CNCCCN(C)C
• InChI: InChI=1S/C14H24N2O2/c1-16(2)10-6-9-15-11-13(17)12-18-14-7-4-3-5-8-14/h3-5,7-8,13,15,17H,6,9-12H2,1-2H3
• InChIKey: XELOOTAZVDARBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)propyl](2-hydroxy-3-phenoxypropyl)amine
• IUPAC Traditional name: [3-(dimethylamino)propyl](2-hydroxy-3-phenoxypropyl)amine
• Synonyms: 1-(3-Dimethylamino-propylamino)-3-phenoxy-propan-2-ol

Database IDs

• MDL Number: MFCD01117931
• PubChem SID: 160979960
• PubChem CID: 3148956

CALCULATED PROPERTIES

• Acid pKa: 14.08847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.4124646
• LogD (pH = 7.4): -1.9838455
• Log P: 0.89944047
• Molar Refractivity: 74.0926 cm^3
• Polarizability: 29.415491 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false