1-methoxy-3-(prop-2-en-1-yl)hex-5-en-3-amine

• ChemBase ID: 30158
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: C(N)(CCOC)(CC=C)CC=C
• Canonical SMILES: COCCC(CC=C)(CC=C)N
• InChI: InChI=1S/C10H19NO/c1-4-6-10(11,7-5-2)8-9-12-3/h4-5H,1-2,6-9,11H2,3H3
• InChIKey: WWXDWBZONUMYOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-(prop-2-en-1-yl)hex-5-en-3-amine
• IUPAC Traditional name: 1-methoxy-3-(prop-2-en-1-yl)hex-5-en-3-amine
• Synonyms: 1-Allyl-1-(2-methoxy-ethyl)-but-3-enylamine

Database IDs

• MDL Number: MFCD02105250
• PubChem SID: 160993465
• PubChem CID: 3138067

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6184154
• LogD (pH = 7.4): -1.3915164
• Log P: 1.4108832
• Molar Refractivity: 53.2229 cm^3
• Polarizability: 20.909613 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false