3-(aminomethyl)pentan-1-ol

• ChemBase ID: 236466
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: NCC(CCO)CC
• Canonical SMILES: OCCC(CN)CC
• InChI: InChI=1S/C6H15NO/c1-2-6(5-7)3-4-8/h6,8H,2-5,7H2,1H3
• InChIKey: XRMZDFLZTLVQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19205094
• PubChem SID: 164292376
• PubChem CID: 231545

CALCULATED PROPERTIES

• Acid pKa: 15.963541
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9442875
• LogD (pH = 7.4): -2.3322575
• Log P: 0.071303025
• Molar Refractivity: 34.7937 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.136

Product Information

• Purity: 95%