2,2,4-trimethylpentan-1-amine hydrochloride

• ChemBase ID: 235822
• Molecular Formular: C8H20ClN
• Molecular Mass: 165.7041
• Monoisotopic Mass: 165.12842733
• SMILES: C(CC(C)C)(CN)(C)C.Cl
• Canonical SMILES: NCC(CC(C)C)(C)C.Cl
• InChI: InChI=1S/C8H19N.ClH/c1-7(2)5-8(3,4)6-9;/h7H,5-6,9H2,1-4H3;1H
• InChIKey: BMQOPYGMPXFQHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethylpentan-1-amine hydrochloride
• IUPAC Traditional name: 2,2,4-trimethylpentan-1-amine hydrochloride
• Synonyms: 2,2,4-trimethylpentan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22196459
• PubChem SID: 164291732
• PubChem CID: 71755585

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.842705
• LogD (pH = 7.4): -0.2328049
• Log P: 2.1730015
• Molar Refractivity: 41.8117 cm^3
• Polarizability: 17.036163 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.649

Product Information

• Purity: 95%