3-(aminomethyl)-5-methylhexan-1-ol

• ChemBase ID: 285297
• Molecular Formular: C8H19NO
• Molecular Mass: 145.24256
• Monoisotopic Mass: 145.14666423
• SMILES: NCC(CC(C)C)CCO
• Canonical SMILES: OCCC(CC(C)C)CN
• InChI: InChI=1S/C8H19NO/c1-7(2)5-8(6-9)3-4-10/h7-8,10H,3-6,9H2,1-2H3
• InChIKey: KOHNSJBPXZDCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-5-methylhexan-1-ol
• IUPAC Traditional name: 3-(aminomethyl)-5-methylhexan-1-ol
• Synonyms: 3-(aminomethyl)-5-methylhexan-1-ol

Database IDs

• MDL Number: MFCD20731229
• PubChem SID: 180670828
• PubChem CID: 56828127

CALCULATED PROPERTIES

• Polarizability: 17.615318 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.963513
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.212676
• LogD (pH = 7.4): -1.6002117
• Log P: 0.8028908
• Molar Refractivity: 43.9433 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.792

Product Information

• Purity: 95%