2-(1-methylpiperidin-2-yl)ethan-1-amine

• ChemBase ID: 24568
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: N1(C(CCN)CCCC1)C
• Canonical SMILES: NCCC1CCCCN1C
• InChI: InChI=1S/C8H18N2/c1-10-7-3-2-4-8(10)5-6-9/h8H,2-7,9H2,1H3
• InChIKey: JHOVBQVZOXCQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpiperidin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1-methylpiperidin-2-yl)ethanamine
• Synonyms: 2-(1-Methylpiperidin-2-yl)ethanamine

Database IDs

• CAS Number: 18128-28-4
• MDL Number: MFCD06408778
• PubChem SID: 160987875
• PubChem CID: 4712477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.332094
• LogD (pH = 7.4): -3.219664
• Log P: 0.3632786
• Molar Refractivity: 44.6155 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false