4-(3-aminopropyl)-N,N-dimethylaniline

• ChemBase ID: 118326
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c1(N(C)C)ccc(cc1)CCCN
• Canonical SMILES: NCCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C11H18N2/c1-13(2)11-7-5-10(6-8-11)4-3-9-12/h5-8H,3-4,9,12H2,1-2H3
• InChIKey: FDADHKBMNOCRMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropyl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-(3-aminopropyl)-N,N-dimethylaniline
• Synonyms: [4-(3-aminopropyl)phenyl]dimethylamine; N-[4-(3-aminopropyl)phenyl]-N,N-dimethylamine; 4-(3-AMINOPROPYL)-N,N-DIMETHYLANILINE

Database IDs

• CAS Number: 112103-97-6
• MDL Number: MFCD09886638
• PubChem SID: 162091162
• PubChem CID: 15703000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3180637
• LogD (pH = 7.4): -0.56122667
• Log P: 1.940288
• Molar Refractivity: 58.316 cm^3
• Polarizability: 22.164495 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.607
• Hydrophobicity(logP): 1.977

Product Information

• Purity: 95%; 95+%; 98%