2-[(1-methylpiperidin-2-yl)methoxy]aniline

• ChemBase ID: 30809
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(C(COc2c(N)cccc2)CCCC1)C
• Canonical SMILES: CN1CCCCC1COc1ccccc1N
• InChI: InChI=1S/C13H20N2O/c1-15-9-5-4-6-11(15)10-16-13-8-3-2-7-12(13)14/h2-3,7-8,11H,4-6,9-10,14H2,1H3
• InChIKey: OHNUDOHSZUNASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methylpiperidin-2-yl)methoxy]aniline
• IUPAC Traditional name: 2-[(1-methylpiperidin-2-yl)methoxy]aniline
• Synonyms: 2-(1-Methyl-piperidin-2-ylmethoxy)-phenylamine

Database IDs

• MDL Number: MFCD04970978
• PubChem SID: 160994116
• PubChem CID: 19621376

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1875513
• LogD (pH = 7.4): 0.49329656
• Log P: 1.9154264
• Molar Refractivity: 67.0529 cm^3
• Polarizability: 25.844051 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false