3-[(cyclopropylmethoxy)methyl]aniline

• ChemBase ID: 264378
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C1CC1COCc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)COCC1CC1
• InChI: InChI=1S/C11H15NO/c12-11-3-1-2-10(6-11)8-13-7-9-4-5-9/h1-3,6,9H,4-5,7-8,12H2
• InChIKey: PVCCSLDMEPEXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopropylmethoxy)methyl]aniline
• IUPAC Traditional name: 3-[(cyclopropylmethoxy)methyl]aniline
• Synonyms: 3-[(cyclopropylmethoxy)methyl]aniline

Database IDs

• MDL Number: MFCD09054844
• PubChem SID: 164320288
• PubChem CID: 28413758

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.777726
• LogD (pH = 7.4): 1.8003772
• Log P: 1.8006738
• Molar Refractivity: 54.2675 cm^3
• Polarizability: 20.640133 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.546

Product Information

• Purity: 95%