(2R)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine

• ChemBase ID: 301140
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: CC(C)[C@H](C(c1ccc(cc1)OC)(c1ccc(cc1)OC)N)N
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)([C@@H](C(C)C)N)N
• InChI: InChI=1S/C19H26N2O2/c1-13(2)18(20)19(21,14-5-9-16(22-3)10-6-14)15-7-11-17(23-4)12-8-15/h5-13,18H,20-21H2,1-4H3/t18-/m1/s1
• InChIKey: WDYGPMAMBXJESZ-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine
• IUPAC Traditional name: (2R)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine
• Synonyms: (R)-Daipen; (R)-(+)-1,1-Bis(4-methoxyphenyl)-3-methyl-1,2-butanediamine

Database IDs

• CAS Number: 166764-19-8
• MDL Number: MFCD02684539

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0450422
• LogD (pH = 7.4): 0.8935883
• Log P: 2.8600473
• Molar Refractivity: 93.1954 cm^3
• Polarizability: 37.23758 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-98°C
• Optical Rotation: +2.4 (c=0.5 in chloroform)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97+%