methyl[(1S,2S)-2-(methylamino)-1,2-diphenylethyl]amine

• ChemBase ID: 143380
• Molecular Formular: C16H20N2
• Molecular Mass: 240.3434
• Monoisotopic Mass: 240.16264865
• SMILES: CN[C@@H](c1ccccc1)[C@H](c1ccccc1)NC
• Canonical SMILES: CN[C@H]([C@H](c1ccccc1)NC)c1ccccc1
• InChI: InChI=1S/C16H20N2/c1-17-15(13-9-5-3-6-10-13)16(18-2)14-11-7-4-8-12-14/h3-12,15-18H,1-2H3/t15-,16-/m0/s1
• InChIKey: BTHYVQUNQHWNLS-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1S,2S)-2-(methylamino)-1,2-diphenylethyl]amine
• IUPAC Traditional name: methyl[(1S,2S)-2-(methylamino)-1,2-diphenylethyl]amine
• Synonyms: (1S,2S)-N,N′-Dimethyl-1,2-diphenylethane-1,2-diamine; (1S,2S)-N,N′-Dimethyl-1,2-diphenyl-1,2-ethylenediamine; (1S,2S)-N,N′-二甲基-1,2-二苯基乙烷-1,2-二胺; (1S,2S)-N,N′-二甲基-1,2-二苯基-1,2-乙二胺

Database IDs

• CAS Number: 60508-97-6
• MDL Number: MFCD00216956
• PubChem SID: 162237600
• PubChem CID: 7019384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0692736
• LogD (pH = 7.4): 1.0657152
• Log P: 3.0111985
• Molar Refractivity: 75.9834 cm^3
• Polarizability: 30.44513 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-53 °C
• Flash Point: >110 °C; >230 °F
• Optical Rotation: [α]22/D -17.0°, c = 0.5 in chloroform

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H20N2

DETAILS

Sigma Aldrich - 715964

Packaging
100 mg in glass bottle