4-(aminomethyl)heptan-4-ol

• ChemBase ID: 277528
• Molecular Formular: C8H19NO
• Molecular Mass: 145.24256
• Monoisotopic Mass: 145.14666423
• SMILES: C(O)(CN)(CCC)CCC
• Canonical SMILES: CCCC(CCC)(CN)O
• InChI: InChI=1S/C8H19NO/c1-3-5-8(10,7-9)6-4-2/h10H,3-7,9H2,1-2H3
• InChIKey: CIYZVUKFSLLVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)heptan-4-ol
• IUPAC Traditional name: 4-(aminomethyl)heptan-4-ol
• Synonyms: 4-(aminomethyl)heptan-4-ol

Database IDs

• MDL Number: MFCD12169402
• PubChem SID: 164333438
• PubChem CID: 43436638

CALCULATED PROPERTIES

• Acid pKa: 14.430634
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6847258
• LogD (pH = 7.4): -0.8623864
• Log P: 1.3157729
• Molar Refractivity: 43.5181 cm^3
• Polarizability: 17.615318 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.529

Product Information

• Purity: 95%