4-(aminomethyl)hepta-1,6-dien-4-ol

• ChemBase ID: 16526
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: C(CC=C)(CC=C)(CN)O
• Canonical SMILES: C=CCC(CC=C)(CN)O
• InChI: InChI=1S/C8H15NO/c1-3-5-8(10,7-9)6-4-2/h3-4,10H,1-2,5-7,9H2
• InChIKey: WZMOMSZBBJYAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-(aminomethyl)hepta-1,6-dien-4-ol
• Synonyms: 4-(aminomethyl)hepta-1,6-dien-4-ol; 4-Aminomethyl-hepta-1,6-dien-4-ol

Database IDs

• CAS Number: 44866-40-2
• MDL Number: MFCD03002191
• PubChem SID: 160979833
• PubChem CID: 3138069

CALCULATED PROPERTIES

• Acid pKa: 14.297528
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2912924
• LogD (pH = 7.4): -1.4539894
• Log P: 0.707797
• Molar Refractivity: 43.6063 cm^3
• Polarizability: 17.141953 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