4-amino-2-methylhexan-1-ol

• ChemBase ID: 284994
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: NC(CC(CO)C)CC
• Canonical SMILES: CCC(CC(CO)C)N
• InChI: InChI=1S/C7H17NO/c1-3-7(8)4-6(2)5-9/h6-7,9H,3-5,8H2,1-2H3
• InChIKey: SBJSMWHMOBKEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methylhexan-1-ol
• IUPAC Traditional name: 4-amino-2-methylhexan-1-ol
• Synonyms: 4-amino-2-methylhexan-1-ol

Database IDs

• MDL Number: MFCD20731186
• PubChem SID: 180670525
• PubChem CID: 56828069

CALCULATED PROPERTIES

• Acid pKa: 15.477714
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4569871
• LogD (pH = 7.4): -2.0044792
• Log P: 0.5658318
• Molar Refractivity: 39.1355 cm^3
• Polarizability: 15.770842 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.173

Product Information

• Purity: 95%