(2S)-1,1-diphenylpropan-2-amine

• ChemBase ID: 148168
• Molecular Formular: C15H17N
• Molecular Mass: 211.30218
• Monoisotopic Mass: 211.13609955
• SMILES: C[C@@H](C(c1ccccc1)c1ccccc1)N
• Canonical SMILES: C[C@@H](C(c1ccccc1)c1ccccc1)N
• InChI: InChI=1S/C15H17N/c1-12(16)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,16H2,1H3/t12-/m0/s1
• InChIKey: XNKICCFGYSXSAI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1,1-diphenylpropan-2-amine
• IUPAC Traditional name: (2S)-1,1-diphenylpropan-2-amine
• Synonyms: (S)-(-)-1,1-Diphenyl-2-aminopropane; (2S)-1,1-diphenylpropan-2-amine; (S)-1,1-Diphenylpropan-2-amine; (S)-1-Methyl-2,2-diphenyl-ethylamine; (S)-(-)-1,1-二苯基-2-氨基丙烷

Database IDs

• CAS Number: 67659-37-4
• MDL Number: MFCD03093552
• PubChem SID: 24874693; 162242345
• PubChem CID: 10198226

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2864836
• LogD (pH = 7.4): 0.8806947
• Log P: 3.3030274
• Molar Refractivity: 68.2718 cm^3
• Polarizability: 27.008162 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82 °C(lit.)
• Optical Rotation: [α]20/D -16°, c = 1 in chloroform
• Hydrophobicity(logP): 3.18

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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C15H17N

DETAILS

Sigma Aldrich - 549487

Packaging
500 mg in glass bottle
Legal Information
Product of Onyx Scientific, U.K.