N,N-dimethyl-4-{[(propan-2-yl)amino]methyl}aniline

• ChemBase ID: 78726
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: N(c1ccc(cc1)CNC(C)C)(C)C
• Canonical SMILES: CC(NCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C12H20N2/c1-10(2)13-9-11-5-7-12(8-6-11)14(3)4/h5-8,10,13H,9H2,1-4H3
• InChIKey: NZXPKDJRJFKEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{[(propan-2-yl)amino]methyl}aniline
• IUPAC Traditional name: 4-[(isopropylamino)methyl]-N,N-dimethylaniline
• Synonyms: N1,N1-dimethyl-4-[(isopropylamino)methyl]aniline; N,N-dimethyl-4-[(propan-2-ylamino)methyl]aniline

Database IDs

• MDL Number: MFCD00114084
• PubChem SID: 162043489
• PubChem CID: 2774184

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.84194076
• LogD (pH = 7.4): -0.08335767
• Log P: 2.4130216
• Molar Refractivity: 62.902 cm^3
• Polarizability: 24.0893 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.513

Product Information

• Purity: 95%