(2,3-dihydro-1-benzofuran-2-ylmethyl)(propyl)amine

• ChemBase ID: 271481
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: O1c2c(CC1CNCCC)cccc2
• Canonical SMILES: CCCNCC1Cc2c(O1)cccc2
• InChI: InChI=1S/C12H17NO/c1-2-7-13-9-11-8-10-5-3-4-6-12(10)14-11/h3-6,11,13H,2,7-9H2,1H3
• InChIKey: QWKVGBXXBFHXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1-benzofuran-2-ylmethyl)(propyl)amine
• IUPAC Traditional name: (2,3-dihydro-1-benzofuran-2-ylmethyl)(propyl)amine
• Synonyms: (2,3-dihydro-1-benzofuran-2-ylmethyl)(propyl)amine

Database IDs

• MDL Number: MFCD11212465
• PubChem SID: 164327391
• PubChem CID: 43163741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7815817
• LogD (pH = 7.4): 0.015365813
• Log P: 2.430157
• Molar Refractivity: 57.498 cm^3
• Polarizability: 22.789528 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%