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

• ChemBase ID: 144696
• Molecular Formular: C18H23N
• Molecular Mass: 253.38192
• Monoisotopic Mass: 253.18304974
• SMILES: CC(C)(C)[C@H](C(c1ccccc1)c1ccccc1)N
• Canonical SMILES: N[C@H](C(C)(C)C)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H23N/c1-18(2,3)17(19)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,19H2,1-3H3/t17-/m0/s1
• InChIKey: ZZRLMXUCFVPFGS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3,3-dimethyl-1,1-diphenylbutan-2-amine
• IUPAC Traditional name: (2S)-3,3-dimethyl-1,1-diphenylbutan-2-amine
• Synonyms: (S)-(+)-2-Amino-3,3-dimethyl-1,1-diphenylbutane; (S)-(+)-2-氨基-3,3-二甲基-1,1-二苯基丁烷

Database IDs

• CAS Number: 352535-91-2
• MDL Number: MFCD07366983
• PubChem SID: 162238908; 24879706
• PubChem CID: 16217163

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.561168
• LogD (pH = 7.4): 2.3012924
• Log P: 4.5685234
• Molar Refractivity: 81.6655 cm^3
• Polarizability: 32.54843 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-53 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Optical Rotation: [α]20/D +24.0, c = 1% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: (CH3)3CCH(NH2)CH(C6H5)2

DETAILS

Sigma Aldrich - 557919

Packaging
500 mg in glass bottle