4-methylhexan-2-amine

• ChemBase ID: 128380
• Molecular Formular: C7H17N
• Molecular Mass: 115.21658
• Monoisotopic Mass: 115.13609955
• SMILES: CCC(C)CC(C)N
• Canonical SMILES: CCC(CC(N)C)C
• InChI: InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3
• InChIKey: YAHRDLICUYEDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylhexan-2-amine
• IUPAC Traditional name: methylhexanamine
• Synonyms: 2-Amino-4-methylhexane; Dimethylamylamine; 1,3-Dimethylamylamine; 1,3-Dimethylpentylamine; 4-Methyl-2-hexanamine; 4-Methyl-2-hexylamine; Methylhexanamine

Database IDs

• CAS Number: 105-41-9
• EC Number: 203-296-1
• PubChem SID: 162222688
• PubChem CID: 7753
• Chemspider ID: 7464
• Wikipedia Title: Methylhexanamine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1809587
• LogD (pH = 7.4): -0.8808033
• Log P: 1.8466029
• Molar Refractivity: 37.3608 cm^3
• Polarizability: 15.189125 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: soluble in water
• Apperance: white crystal powder
• Boiling Point: 134°C
• Density: 0.775 g/mL

Pharmacology Properties

• Admin Routes: Inhalation; Oral