methyl[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amine

• ChemBase ID: 31543
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: O1c2c(CC1C)cc(cc2)CNC
• Canonical SMILES: CNCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C11H15NO/c1-8-5-10-6-9(7-12-2)3-4-11(10)13-8/h3-4,6,8,12H,5,7H2,1-2H3
• InChIKey: KGEYDOVJPCDMIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amine
• IUPAC Traditional name: methyl[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amine
• Synonyms: Methyl-(2-methyl-2,3-dihydro-benzofuran-5-ylmethyl)-amine

Database IDs

• MDL Number: MFCD09037286
• PubChem SID: 160994850
• PubChem CID: 17609120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3557526
• LogD (pH = 7.4): -0.33825853
• Log P: 1.8303869
• Molar Refractivity: 53.4976 cm^3
• Polarizability: 20.939 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false