2-ethyl-2-methyl-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase ID: 237972
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: O1c2c(C(CC1(CC)C)N)cccc2
• Canonical SMILES: CCC1(C)CC(N)c2c(O1)cccc2
• InChI: InChI=1S/C12H17NO/c1-3-12(2)8-10(13)9-6-4-5-7-11(9)14-12/h4-7,10H,3,8,13H2,1-2H3
• InChIKey: GRSLNYGHBQAPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-methyl-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 2-ethyl-2-methyl-3,4-dihydro-1-benzopyran-4-amine
• Synonyms: 2-ethyl-2-methyl-3,4-dihydro-2H-1-benzopyran-4-amine

Database IDs

• MDL Number: MFCD22391954
• PubChem SID: 164293882
• PubChem CID: 71695439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.82942796
• LogD (pH = 7.4): 0.37640864
• Log P: 2.1092188
• Molar Refractivity: 57.1422 cm^3
• Polarizability: 22.86571 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.525

Product Information

• Purity: 95%