4-[4-(1-aminoethyl)phenyl]-N,N-dimethylaniline

• ChemBase ID: 278348
• Molecular Formular: C16H20N2
• Molecular Mass: 240.3434
• Monoisotopic Mass: 240.16264865
• SMILES: c1(N(C)C)ccc(c2ccc(cc2)C(N)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1ccc(cc1)N(C)C)N
• InChI: InChI=1S/C16H20N2/c1-12(17)13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(2)3/h4-12H,17H2,1-3H3
• InChIKey: TUQNAWCBQBBLDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-aminoethyl)phenyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[4-(1-aminoethyl)phenyl]-N,N-dimethylaniline
• Synonyms: 4-[4-(1-aminoethyl)phenyl]-N,N-dimethylaniline

Database IDs

• MDL Number: MFCD12860148
• PubChem SID: 164334258
• PubChem CID: 54594859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18425828
• LogD (pH = 7.4): 1.0277367
• Log P: 3.2708585
• Molar Refractivity: 78.515 cm^3
• Polarizability: 31.472015 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.456

Product Information

• Purity: 95%