(1-amino-2-methylpropan-2-yl)(benzyl)amine dihydrochloride

• ChemBase ID: 71033
• Molecular Formular: C11H20Cl2N2
• Molecular Mass: 251.1959
• Monoisotopic Mass: 250.10035401
• SMILES: N(C(CN)(C)C)Cc1ccccc1.Cl.Cl
• Canonical SMILES: NCC(NCc1ccccc1)(C)C.Cl.Cl
• InChI: InChI=1S/C11H18N2.2ClH/c1-11(2,9-12)13-8-10-6-4-3-5-7-10;;/h3-7,13H,8-9,12H2,1-2H3;2*1H
• InChIKey: RWGVBNNHRZVBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-methylpropan-2-yl)(benzyl)amine dihydrochloride
• IUPAC Traditional name: (1-amino-2-methylpropan-2-yl)(benzyl)amine dihydrochloride
• Synonyms: (1-Azaniumyl-2-methylpropan-2-yl)(benzyl)azanium dichloride

Database IDs

• MDL Number: MFCD22373653
• PubChem SID: 162036739
• PubChem CID: 66545133

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.319986
• LogD (pH = 7.4): -1.0775821
• Log P: 1.4317626
• Molar Refractivity: 56.3128 cm^3
• Polarizability: 22.650883 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 172 °C; 168-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%