4-(1-aminoethyl)hepta-1,6-dien-4-ol hydrochloride

• ChemBase ID: 23957
• Molecular Formular: C9H18ClNO
• Molecular Mass: 191.69832
• Monoisotopic Mass: 191.10769188
• SMILES: C(C(N)C)(O)(CC=C)CC=C.Cl
• Canonical SMILES: C=CCC(C(N)C)(CC=C)O.Cl
• InChI: InChI=1S/C9H17NO.ClH/c1-4-6-9(11,7-5-2)8(3)10;/h4-5,8,11H,1-2,6-7,10H2,3H3;1H
• InChIKey: MEDOFOOUSBXHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-aminoethyl)hepta-1,6-dien-4-ol hydrochloride
• IUPAC Traditional name: 4-(1-aminoethyl)hepta-1,6-dien-4-ol hydrochloride
• Synonyms: 4-(1-Amino-ethyl)-hepta-1,6-dien-4-ol hydrochloride

Database IDs

• MDL Number: MFCD03129304
• PubChem SID: 160987264
• PubChem CID: 16189278

CALCULATED PROPERTIES

• Acid pKa: 14.088216
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8889179
• LogD (pH = 7.4): -1.2368406
• Log P: 1.124372
• Molar Refractivity: 48.0251 cm^3
• Polarizability: 18.988 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false