2-[N-(7-amino-1,1,3,3,6-pentamethyl-2,3-dihydro-1H-inden-5-yl)carboximidoyl]phenol

• ChemBase ID: 80968
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: N(=C\c1ccccc1O)/c1cc2c(c(c1C)N)C(C)(C)CC2(C)C
• Canonical SMILES: Oc1ccccc1/C=N/c1cc2c(c(c1C)N)C(CC2(C)C)(C)C
• InChI: InChI=1S/C21H26N2O/c1-13-16(23-11-14-8-6-7-9-17(14)24)10-15-18(19(13)22)21(4,5)12-20(15,2)3/h6-11,24H,12,22H2,1-5H3
• InChIKey: RDULWXCBBSHYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(7-amino-1,1,3,3,6-pentamethyl-2,3-dihydro-1H-inden-5-yl)carboximidoyl]phenol
• IUPAC Traditional name: 2-[N-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)carboximidoyl]phenol
• Synonyms: 2-{[(7-amino-1,1,3,3,6-pentamethyl-2,3-dihydro-1H-inden-5-yl)imino]methyl}phenol

Database IDs

• MDL Number: MFCD00119375
• PubChem SID: 162068087
• PubChem CID: 5708738

CALCULATED PROPERTIES

• Acid pKa: 8.832864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.407187
• LogD (pH = 7.4): 5.3945827
• Log P: 5.410255
• Molar Refractivity: 104.0387 cm^3
• Polarizability: 38.000988 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false