(2S)-2-(dibenzylamino)-4-methylpentan-1-ol

• ChemBase ID: 145190
• Molecular Formular: C20H27NO
• Molecular Mass: 297.43448
• Monoisotopic Mass: 297.20926449
• SMILES: CC(C)C[C@@H](CO)N(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: OC[C@@H](N(Cc1ccccc1)Cc1ccccc1)CC(C)C
• InChI: InChI=1S/C20H27NO/c1-17(2)13-20(16-22)21(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19/h3-12,17,20,22H,13-16H2,1-2H3/t20-/m0/s1
• InChIKey: FWNZCCUWXPYXDR-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(dibenzylamino)-4-methylpentan-1-ol
• IUPAC Traditional name: (2S)-2-(dibenzylamino)-4-methylpentan-1-ol
• Synonyms: (S)-(+)-2-(N,N-Dibenzylamino)-4-methylpentanol; (S)-(+)-2-(N,N-二苄基氨基)-4-甲基戊醇

Database IDs

• CAS Number: 111060-53-8
• MDL Number: MFCD05664218
• PubChem SID: 162239400; 24878309
• PubChem CID: 10780364

CALCULATED PROPERTIES

• Acid pKa: 15.110997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3126196
• LogD (pH = 7.4): 2.7734952
• Log P: 4.619699
• Molar Refractivity: 93.598 cm^3
• Polarizability: 36.87606 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.543

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C20H27NO