3-[3-(dimethylamino)propoxy]aniline

• ChemBase ID: 180447
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: c1(cc(ccc1)OCCCN(C)C)N
• Canonical SMILES: CN(CCCOc1cccc(c1)N)C
• InChI: InChI=1S/C11H18N2O/c1-13(2)7-4-8-14-11-6-3-5-10(12)9-11/h3,5-6,9H,4,7-8,12H2,1-2H3
• InChIKey: HYNCMEQKRXCLEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethylamino)propoxy]aniline
• IUPAC Traditional name: 3-[3-(dimethylamino)propoxy]aniline
• Synonyms: 3-[3-(dimethylamino)propoxy]aniline; 3-(3-(Dimethylamino)propoxy)benzenamine

Database IDs

• CAS Number: 1135-26-8
• MDL Number: MFCD09746237
• PubChem SID: 164236357
• PubChem CID: 28300922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.260385
• LogD (pH = 7.4): -0.7879254
• Log P: 1.0652529
• Molar Refractivity: 60.1061 cm^3
• Polarizability: 22.888456 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.453

Product Information

• Purity: 95%