3,4-dihydrospiro[1-benzopyran-2,1'-cyclopentane]-4-amine

• ChemBase ID: 239371
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: O1c2c(C(CC31CCCC3)N)cccc2
• Canonical SMILES: NC1CC2(CCCC2)Oc2c1cccc2
• InChI: InChI=1S/C13H17NO/c14-11-9-13(7-3-4-8-13)15-12-6-2-1-5-10(11)12/h1-2,5-6,11H,3-4,7-9,14H2
• InChIKey: JLJGHWLOLDSRLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydrospiro[1-benzopyran-2,1'-cyclopentane]-4-amine
• IUPAC Traditional name: 3,4-dihydrospiro[1-benzopyran-2,1'-cyclopentane]-4-amine
• Synonyms: 3,4-dihydrospiro[1-benzopyran-2,1'-cyclopentane]-4-amine; 3,4-dihydrospiro[chromene-2,1'-cyclopentan]-4-amine

Database IDs

• MDL Number: MFCD10006200
• PubChem SID: 164295281
• PubChem CID: 20304246

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.77054214
• LogD (pH = 7.4): 0.4356313
• Log P: 2.1680155
• Molar Refractivity: 59.864 cm^3
• Polarizability: 23.973982 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%