3-(aminomethyl)hexan-1-ol

• ChemBase ID: 284704
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: NCC(CCO)CCC
• Canonical SMILES: CCCC(CCO)CN
• InChI: InChI=1S/C7H17NO/c1-2-3-7(6-8)4-5-9/h7,9H,2-6,8H2,1H3
• InChIKey: XIVNJRJCLPXNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731129
• PubChem SID: 180670235
• PubChem CID: 56807267

CALCULATED PROPERTIES

• Acid pKa: 15.963528
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.499707
• LogD (pH = 7.4): -1.8874607
• Log P: 0.5158717
• Molar Refractivity: 39.3947 cm^3
• Polarizability: 15.770842 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.393

Product Information

• Purity: 95%