2-methyl-1-(3-methyl-1-benzofuran-2-yl)propan-1-amine

• ChemBase ID: 273602
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: c1(oc2c(c1C)cccc2)C(N)C(C)C
• Canonical SMILES: CC(C(c1oc2c(c1C)cccc2)N)C
• InChI: InChI=1S/C13H17NO/c1-8(2)12(14)13-9(3)10-6-4-5-7-11(10)15-13/h4-8,12H,14H2,1-3H3
• InChIKey: HVLPOBQRKWXUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(3-methyl-1-benzofuran-2-yl)propan-1-amine
• IUPAC Traditional name: 2-methyl-1-(3-methyl-1-benzofuran-2-yl)propan-1-amine
• Synonyms: 2-methyl-1-(3-methyl-1-benzofuran-2-yl)propan-1-amine

Database IDs

• MDL Number: MFCD10689162
• PubChem SID: 164329512
• PubChem CID: 43149664

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.31709048
• LogD (pH = 7.4): 1.9302715
• Log P: 2.9956305
• Molar Refractivity: 61.7056 cm^3
• Polarizability: 25.429409 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.34

Product Information

• Purity: 95%