4-(4-methylphenyl)hepta-1,6-dien-4-amine

• ChemBase ID: 14454
• Molecular Formular: C14H19N
• Molecular Mass: 201.30736
• Monoisotopic Mass: 201.15174961
• SMILES: C(c1ccc(cc1)C)(CC=C)(CC=C)N
• Canonical SMILES: C=CCC(c1ccc(cc1)C)(CC=C)N
• InChI: InChI=1S/C14H19N/c1-4-10-14(15,11-5-2)13-8-6-12(3)7-9-13/h4-9H,1-2,10-11,15H2,3H3
• InChIKey: HEGIGPOCFFGRKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)hepta-1,6-dien-4-amine
• IUPAC Traditional name: 4-(4-methylphenyl)hepta-1,6-dien-4-amine
• Synonyms: 4-(4-methylphenyl)hepta-1,6-dien-4-amine; 1-Allyl-1-p-tolyl-but-3-enylamine

Database IDs

• CAS Number: 189167-67-7
• MDL Number: MFCD02735476
• PubChem SID: 160977761
• PubChem CID: 1225189

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.61729306
• LogD (pH = 7.4): 1.1723037
• Log P: 3.6357934
• Molar Refractivity: 66.9678 cm^3
• Polarizability: 26.139584 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false