(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)(2-methylprop-2-en-1-yl)amine

• ChemBase ID: 186405
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: c12C(OCCc1cccc2)CNCC(=C)C
• Canonical SMILES: CC(=C)CNCC1OCCc2c1cccc2
• InChI: InChI=1S/C14H19NO/c1-11(2)9-15-10-14-13-6-4-3-5-12(13)7-8-16-14/h3-6,14-15H,1,7-10H2,2H3
• InChIKey: GTSIPQNNVZDQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)(2-methylprop-2-en-1-yl)amine
• IUPAC Traditional name: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)(2-methylprop-2-en-1-yl)amine

Database IDs

• PubChem SID: 164242315
• PubChem CID: 4309807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4572112
• LogD (pH = 7.4): 1.0459514
• Log P: 2.5588858
• Molar Refractivity: 66.774 cm^3
• Polarizability: 26.256763 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds