4-(oxan-4-yl)hepta-1,6-dien-4-amine

• ChemBase ID: 71572
• Molecular Formular: C12H21NO
• Molecular Mass: 195.30124
• Monoisotopic Mass: 195.1623143
• SMILES: C1OCCC(C1)C(N)(CC=C)CC=C
• Canonical SMILES: C=CCC(C1CCOCC1)(CC=C)N
• InChI: InChI=1S/C12H21NO/c1-3-7-12(13,8-4-2)11-5-9-14-10-6-11/h3-4,11H,1-2,5-10,13H2
• InChIKey: HSEUBOQRMZTHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxan-4-yl)hepta-1,6-dien-4-amine
• IUPAC Traditional name: 4-(oxan-4-yl)hepta-1,6-dien-4-amine
• Synonyms: [1-Allyl-1-(tetrahydro-2H-pyran-4-yl)but-3-en-1-yl]amine

Database IDs

• PubChem SID: 162103912
• PubChem CID: 56763746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2104415
• LogD (pH = 7.4): -1.0235305
• Log P: 1.8196858
• Molar Refractivity: 60.6075 cm^3
• Polarizability: 23.86284 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT