2-(piperidin-3-yl)ethan-1-amine

• ChemBase ID: 57807
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: C1CNCC(C1)CCN
• Canonical SMILES: NCCC1CCCNC1
• InChI: InChI=1S/C7H16N2/c8-4-3-7-2-1-5-9-6-7/h7,9H,1-6,8H2
• InChIKey: JJMGBQYNPQTPPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(piperidin-3-yl)ethanamine
• Synonyms: (2-Piperidin-3-ylethyl)amine

Database IDs

• CAS Number: 90000-30-9
• MDL Number: MFCD13183914
• PubChem SID: 162062570
• PubChem CID: 4070606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.3343244
• LogD (pH = 7.4): -5.5263963
• Log P: -0.07653126
• Molar Refractivity: 39.4942 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false