2,2,5-trimethylhexan-3-amine hydrochloride

• ChemBase ID: 277271
• Molecular Formular: C9H22ClN
• Molecular Mass: 179.73068
• Monoisotopic Mass: 179.14407739
• SMILES: C(C(C)(C)C)(CC(C)C)N.Cl
• Canonical SMILES: CC(CC(C(C)(C)C)N)C.Cl
• InChI: InChI=1S/C9H21N.ClH/c1-7(2)6-8(10)9(3,4)5;/h7-8H,6,10H2,1-5H3;1H
• InChIKey: QPEVASLHISUIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5-trimethylhexan-3-amine hydrochloride
• IUPAC Traditional name: 2,2,5-trimethylhexan-3-amine hydrochloride
• Synonyms: 2,2,5-trimethylhexan-3-amine hydrochloride

Database IDs

• MDL Number: MFCD19686400
• PubChem SID: 164333181
• PubChem CID: 54594587

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.356497
• LogD (pH = 7.4): 0.06213911
• Log P: 2.6675303
• Molar Refractivity: 46.1535 cm^3
• Polarizability: 18.883202 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.958

Product Information

• Purity: 95%