4-[2-(dimethylamino)ethyl]aniline

• ChemBase ID: 118439
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: N(CCc1ccc(N)cc1)(C)C
• Canonical SMILES: CN(CCc1ccc(cc1)N)C
• InChI: InChI=1S/C10H16N2/c1-12(2)8-7-9-3-5-10(11)6-4-9/h3-6H,7-8,11H2,1-2H3
• InChIKey: XPKKPVBDOPPWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethyl]aniline
• IUPAC Traditional name: 4-[2-(dimethylamino)ethyl]aniline
• Synonyms: [2-(4-aminophenyl)ethyl]dimethylamine; 4-[2-(dimethylamino)ethyl]aniline; 4-(2-DIMETHYLAMINO-ETHYL)-ANILINE

Database IDs

• CAS Number: 5636-52-2
• MDL Number: MFCD04114509
• PubChem SID: 162098459
• PubChem CID: 14939861

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0177028
• LogD (pH = 7.4): -0.59004575
• Log P: 1.3743778
• Molar Refractivity: 54.0561 cm^3
• Polarizability: 20.318398 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.371
• Hydrophobicity(logP): 0.888

Product Information

• Purity: 95%; 95+%; 98%