(2S)-3-methyl-1,1-diphenylbutan-2-amine

• ChemBase ID: 149583
• Molecular Formular: C17H21N
• Molecular Mass: 239.35534
• Monoisotopic Mass: 239.16739968
• SMILES: CC(C)[C@@H](C(c1ccccc1)c1ccccc1)N
• Canonical SMILES: N[C@H](C(c1ccccc1)c1ccccc1)C(C)C
• InChI: InChI=1S/C17H21N/c1-13(2)17(18)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16-17H,18H2,1-2H3/t17-/m0/s1
• InChIKey: KJRIVAFIKUXDBL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-1,1-diphenylbutan-2-amine
• IUPAC Traditional name: (2S)-3-methyl-1,1-diphenylbutan-2-amine
• Synonyms: (S)-(-)-2-Amino-3-methyl-1,1-diphenylbutane; (S)-(-)-2-氨基-3-甲基-1,1-二苯基丁烷

Database IDs

• CAS Number: 233772-37-7
• MDL Number: MFCD01861801
• PubChem SID: 162243746; 24879201
• PubChem CID: 9794746

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1708034
• LogD (pH = 7.4): 1.6993653
• Log P: 4.1905227
• Molar Refractivity: 77.2674 cm^3
• Polarizability: 30.701643 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-76 °C(lit.)
• Optical Rotation: [α]20/D -6.5°, c = 1 in chloroform

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: 98%
• Empirical Formula (Hill Notation): C17H21N

DETAILS

Sigma Aldrich - 551147

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