3-[(1-aminopropan-2-yl)oxy]-N,N-dimethylaniline

• ChemBase ID: 76211
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: N(c1cc(ccc1)OC(CN)C)(C)C
• Canonical SMILES: NCC(Oc1cccc(c1)N(C)C)C
• InChI: InChI=1S/C11H18N2O/c1-9(8-12)14-11-6-4-5-10(7-11)13(2)3/h4-7,9H,8,12H2,1-3H3
• InChIKey: KIGBAFDNIUNIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-aminopropan-2-yl)oxy]-N,N-dimethylaniline
• IUPAC Traditional name: 3-[(1-aminopropan-2-yl)oxy]-N,N-dimethylaniline
• Synonyms: [3-(2-amino-1-methylethoxy)phenyl]dimethylamine

Database IDs

• MDL Number: MFCD03840188
• PubChem SID: 162041119
• PubChem CID: 3829116

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.435041
• LogD (pH = 7.4): -0.35432264
• Log P: 1.5432097
• Molar Refractivity: 59.3184 cm^3
• Polarizability: 22.886744 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true