dibenzyl(3-chloro-2,2,3-trimethylbutyl)amine hydrochloride

• ChemBase ID: 83515
• Molecular Formular: C21H29Cl2N
• Molecular Mass: 366.36766
• Monoisotopic Mass: 365.16770529
• SMILES: N(CC(C(Cl)(C)C)(C)C)(Cc1ccccc1)Cc1ccccc1.Cl
• Canonical SMILES: CC(C(CN(Cc1ccccc1)Cc1ccccc1)(C)C)(Cl)C.Cl
• InChI: InChI=1S/C21H28ClN.ClH/c1-20(2,21(3,4)22)17-23(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19;/h5-14H,15-17H2,1-4H3;1H
• InChIKey: RGSLJFFEBHETTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibenzyl(3-chloro-2,2,3-trimethylbutyl)amine hydrochloride
• IUPAC Traditional name: dibenzyl(3-chloro-2,2,3-trimethylbutyl)amine hydrochloride
• Synonyms: N1,N1-dibenzyl-3-chloro-2,2,3-trimethylbutan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD00101313
• PubChem SID: 162070633
• PubChem CID: 2780425

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9186587
• LogD (pH = 7.4): 4.578516
• Log P: 6.032392
• Molar Refractivity: 101.2383 cm^3
• Polarizability: 39.8963 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false