3-(dibenzylamino)propan-1-ol

• ChemBase ID: 148631
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1ccc(cc1)CN(CCCO)Cc1ccccc1
• Canonical SMILES: OCCCN(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C17H21NO/c19-13-7-12-18(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-6,8-11,19H,7,12-15H2
• InChIKey: LKOXRTJFYFGTKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dibenzylamino)propan-1-ol
• IUPAC Traditional name: 3-(dibenzylamino)propan-1-ol
• Synonyms: 3-(Dibenzylamino)-1-propanol; 3-(二苄氨基)-1-丙醇

Database IDs

• CAS Number: 3161-51-1
• MDL Number: MFCD00075550
• PubChem SID: 24863059; 162242806
• PubChem CID: 4437007

CALCULATED PROPERTIES

• Acid pKa: 15.933339
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09025128
• LogD (pH = 7.4): 1.5783298
• Log P: 3.0089734
• Molar Refractivity: 80.371 cm^3
• Polarizability: 31.335264 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.037 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.562(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 99%
• Linear Formula: (C6H5CH2)2N(CH2)3OH

DETAILS

Sigma Aldrich - 370134

Packaging
1 g in glass bottle