4-methylhepta-1,6-dien-4-amine

• ChemBase ID: 14140
• Molecular Formular: C8H15N
• Molecular Mass: 125.2114
• Monoisotopic Mass: 125.12044949
• SMILES: C(CC=C)(CC=C)(C)N
• Canonical SMILES: C=CCC(CC=C)(N)C
• InChI: InChI=1S/C8H15N/c1-4-6-8(3,9)7-5-2/h4-5H,1-2,6-7,9H2,3H3
• InChIKey: LISDOJRNQJDFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylhepta-1,6-dien-4-amine
• IUPAC Traditional name: 4-methylhepta-1,6-dien-4-amine
• Synonyms: 1-Allyl-1-methyl-but-3-enylamine

Database IDs

• MDL Number: MFCD01202919
• PubChem SID: 160977447
• PubChem CID: 1538609

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2748667
• LogD (pH = 7.4): -1.0608281
• Log P: 1.754707
• Molar Refractivity: 42.0626 cm^3
• Polarizability: 16.578463 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false