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

• ChemBase ID: 11261
• Molecular Formular: C11H21NO
• Molecular Mass: 183.29054
• Monoisotopic Mass: 183.1623143
• SMILES: C=CCC(CC=C)(O)C(N)C(C)C
• Canonical SMILES: C=CCC(C(C(C)C)N)(CC=C)O
• InChI: InChI=1S/C11H21NO/c1-5-7-11(13,8-6-2)10(12)9(3)4/h5-6,9-10,13H,1-2,7-8,12H2,3-4H3
• InChIKey: GFFSZZBAUXRZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-amino-2-methylpropyl)hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-(1-amino-2-methylpropyl)hepta-1,6-dien-4-ol
• Synonyms: 4-(1-Amino-2-methyl-propyl)-hepta-1,6-dien-4-ol

Database IDs

• CAS Number: 315248-94-3
• MDL Number: MFCD02020767
• PubChem SID: 160974568
• PubChem CID: 3138072

CALCULATED PROPERTIES

• Acid pKa: 14.071519
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0066085
• LogD (pH = 7.4): -0.4510805
• Log P: 2.0118673
• Molar Refractivity: 57.0207 cm^3
• Polarizability: 22.680565 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false