1-(3,4-dihydro-2H-1-benzopyran-6-yl)-4-phenylbutan-1-amine

• ChemBase ID: 200826
• Molecular Formular: C19H23NO
• Molecular Mass: 281.39202
• Monoisotopic Mass: 281.17796436
• SMILES: c1c(ccc2c1CCCO2)C(N)CCCc1ccccc1
• Canonical SMILES: NC(c1ccc2c(c1)CCCO2)CCCc1ccccc1
• InChI: InChI=1S/C19H23NO/c20-18(10-4-8-15-6-2-1-3-7-15)16-11-12-19-17(14-16)9-5-13-21-19/h1-3,6-7,11-12,14,18H,4-5,8-10,13,20H2
• InChIKey: ULWCTBBMVRCBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-6-yl)-4-phenylbutan-1-amine
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-6-yl)-4-phenylbutan-1-amine

Database IDs

• PubChem SID: 164256736
• PubChem CID: 3761284

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3780818
• LogD (pH = 7.4): 2.0848584
• Log P: 4.387839
• Molar Refractivity: 87.145 cm^3
• Polarizability: 34.186543 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds