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

• ChemBase ID: 31556
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c1c(ccc2c1CCCO2)C(N)C
• Canonical SMILES: CC(c1ccc2c(c1)CCCO2)N
• InChI: InChI=1S/C11H15NO/c1-8(12)9-4-5-11-10(7-9)3-2-6-13-11/h4-5,7-8H,2-3,6,12H2,1H3
• InChIKey: WLBMOPWNFNFERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-6-yl)ethan-1-amine
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-6-yl)ethanamine
• Synonyms: 1-Chroman-6-yl-ethylamine

Database IDs

• MDL Number: MFCD08690175
• PubChem SID: 160994863
• PubChem CID: 18524877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1657848
• LogD (pH = 7.4): -0.43652612
• Log P: 1.8423752
• Molar Refractivity: 53.324 cm^3
• Polarizability: 20.940355 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false