4-[(4-amino-2,5-dimethylphenyl)methyl]-2,5-dimethylaniline

• ChemBase ID: 34329
• Molecular Formular: C17H22N2
• Molecular Mass: 254.36998
• Monoisotopic Mass: 254.17829871
• SMILES: C(c1c(cc(c(c1)C)N)C)c1cc(c(cc1C)N)C
• Canonical SMILES: Cc1cc(N)c(cc1Cc1cc(C)c(cc1C)N)C
• InChI: InChI=1S/C17H22N2/c1-10-7-16(18)12(3)5-14(10)9-15-6-13(4)17(19)8-11(15)2/h5-8H,9,18-19H2,1-4H3
• InChIKey: IHUCOFCWZZXKSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-amino-2,5-dimethylphenyl)methyl]-2,5-dimethylaniline
• IUPAC Traditional name: 4-[(4-amino-2,5-dimethylphenyl)methyl]-2,5-dimethylaniline
• Synonyms: 4-(4-Amino-2,5-dimethylbenzyl)-2,5-dimethylaniline

Database IDs

• CAS Number: 5339-30-0
• MDL Number: MFCD06622277
• PubChem SID: 160997636
• PubChem CID: 220590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.370962
• LogD (pH = 7.4): 4.4596553
• Log P: 4.4608736
• Molar Refractivity: 85.3608 cm^3
• Polarizability: 31.07474 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false