4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol

• ChemBase ID: 12836
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: c1cccc(c1)CC(C(CC=C)(CC=C)O)N
• Canonical SMILES: C=CCC(C(Cc1ccccc1)N)(CC=C)O
• InChI: InChI=1S/C15H21NO/c1-3-10-15(17,11-4-2)14(16)12-13-8-6-5-7-9-13/h3-9,14,17H,1-2,10-12,16H2
• InChIKey: XPQQEJWDGKNROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol
• Synonyms: 4-(1-Amino-2-phenyl-ethyl)-hepta-1,6-dien-4-ol

Database IDs

• MDL Number: MFCD02020766
• PubChem SID: 160976143
• PubChem CID: 3138071

CALCULATED PROPERTIES

• Acid pKa: 14.067714
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.20728053
• LogD (pH = 7.4): 0.7312673
• Log P: 2.7806983
• Molar Refractivity: 72.6441 cm^3
• Polarizability: 28.543282 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false