(3-methyl-1-benzofuran-2-yl)methanamine

• ChemBase ID: 275163
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1(c(c2c(o1)cccc2)C)CN
• Canonical SMILES: NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C10H11NO/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-5H,6,11H2,1H3
• InChIKey: YQVRDGMKWLESIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-1-benzofuran-2-yl)methanamine
• IUPAC Traditional name: (3-methyl-1-benzofuran-2-yl)methanamine
• Synonyms: 1-(3-methyl-1-benzofuran-2-yl)methanamine; (3-methyl-1-benzofuran-2-yl)methanamine

Database IDs

• CAS Number: 3782-23-8
• MDL Number: MFCD16556146
• PubChem SID: 164331073
• PubChem CID: 21042706

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7322682
• LogD (pH = 7.4): 0.959886
• Log P: 1.6915601
• Molar Refractivity: 48.2912 cm^3
• Polarizability: 19.888615 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.103

Product Information

• Purity: 95%