4-[3-(dimethylamino)propyl]aniline

• ChemBase ID: 12243
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: N(C)(C)CCCc1ccc(cc1)N
• Canonical SMILES: CN(CCCc1ccc(cc1)N)C
• InChI: InChI=1S/C11H18N2/c1-13(2)9-3-4-10-5-7-11(12)8-6-10/h5-8H,3-4,9,12H2,1-2H3
• InChIKey: NEGCVQDVCZWFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)propyl]aniline
• IUPAC Traditional name: 4-[3-(dimethylamino)propyl]aniline
• Synonyms: N-[3-(4-Aminophenyl)propyl]-N,N-dimethylamine

Database IDs

• CAS Number: 89281-13-0
• MDL Number: MFCD04037918
• PubChem SID: 160975550
• PubChem CID: 2761029

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6806105
• LogD (pH = 7.4): -0.48002943
• Log P: 1.8189465
• Molar Refractivity: 58.6571 cm^3
• Polarizability: 22.166002 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168-171°C/1mm; 92-97°C/0.15mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 90+%