2-(aminomethyl)pent-4-en-1-ol hydrochloride

• ChemBase ID: 246338
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: C(=C)CC(CN)CO.Cl
• Canonical SMILES: C=CCC(CO)CN.Cl
• InChI: InChI=1S/C6H13NO.ClH/c1-2-3-6(4-7)5-8;/h2,6,8H,1,3-5,7H2;1H
• InChIKey: NAYRWHRZEZFIHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)pent-4-en-1-ol hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)pent-4-en-1-ol hydrochloride
• Synonyms: 2-(aminomethyl)pent-4-en-1-ol hydrochloride

Database IDs

• MDL Number: MFCD23144289
• PubChem SID: 164302248
• PubChem CID: 71757959

CALCULATED PROPERTIES

• Acid pKa: 15.422294
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.203497
• LogD (pH = 7.4): -2.5364282
• Log P: -0.19112824
• Molar Refractivity: 34.739 cm^3
• Polarizability: 13.68815 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.016

Product Information

• Purity: 95%