2-(2,6-dichlorophenyl)-2-methylpropan-1-amine hydrochloride

• ChemBase ID: 270712
• Molecular Formular: C10H14Cl3N
• Molecular Mass: 254.58386
• Monoisotopic Mass: 253.01918249
• SMILES: c1(C(CN)(C)C)c(Cl)cccc1Cl.Cl
• Canonical SMILES: NCC(c1c(Cl)cccc1Cl)(C)C.Cl
• InChI: InChI=1S/C10H13Cl2N.ClH/c1-10(2,6-13)9-7(11)4-3-5-8(9)12;/h3-5H,6,13H2,1-2H3;1H
• InChIKey: SVXZEBGUPONAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorophenyl)-2-methylpropan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2,6-dichlorophenyl)-2-methylpropan-1-amine hydrochloride
• Synonyms: 2-(2,6-dichlorophenyl)-2-methylpropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD17480457
• PubChem SID: 164326622
• PubChem CID: 50988069

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.36856565
• LogD (pH = 7.4): 1.4278271
• Log P: 3.3387384
• Molar Refractivity: 57.7657 cm^3
• Polarizability: 22.874508 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 3.657

Product Information

• Purity: 95%