2,6-dimethylheptan-4-amine hydrochloride

• ChemBase ID: 270464
• Molecular Formular: C9H22ClN
• Molecular Mass: 179.73068
• Monoisotopic Mass: 179.14407739
• SMILES: C(N)(CC(C)C)CC(C)C.Cl
• Canonical SMILES: NC(CC(C)C)CC(C)C.Cl
• InChI: InChI=1S/C9H21N.ClH/c1-7(2)5-9(10)6-8(3)4;/h7-9H,5-6,10H2,1-4H3;1H
• InChIKey: MIIOSNBDDPBLBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylheptan-4-amine hydrochloride
• IUPAC Traditional name: 2,6-dimethylheptan-4-amine hydrochloride
• Synonyms: 2,6-dimethylheptan-4-amine hydrochloride

Database IDs

• MDL Number: MFCD17480397
• PubChem SID: 164326374
• PubChem CID: 23041782

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3716258
• LogD (pH = 7.4): -0.079623535
• Log P: 2.6561444
• Molar Refractivity: 46.4334 cm^3
• Polarizability: 18.883202 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 3.088

Product Information

• Purity: 95%