(furan-2-ylmethyl)(6-methylhept-5-en-2-yl)amine

• ChemBase ID: 12570
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1cc(oc1)CNC(CCC=C(C)C)C
• Canonical SMILES: CC(NCc1ccco1)CCC=C(C)C
• InChI: InChI=1S/C13H21NO/c1-11(2)6-4-7-12(3)14-10-13-8-5-9-15-13/h5-6,8-9,12,14H,4,7,10H2,1-3H3
• InChIKey: GZZLMYUOYGEEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(6-methylhept-5-en-2-yl)amine
• IUPAC Traditional name: (furan-2-ylmethyl)(6-methylhept-5-en-2-yl)amine
• Synonyms: (1,5-Dimethyl-hex-4-enyl)-furan-2-ylmethyl-amine

Database IDs

• MDL Number: MFCD01118059
• PubChem SID: 160975877
• PubChem CID: 2867450

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.15176493
• LogD (pH = 7.4): 1.7280612
• Log P: 3.1028922
• Molar Refractivity: 64.5899 cm^3
• Polarizability: 25.069216 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds