2-(4-methylpiperidin-1-yl)butan-1-amine

• ChemBase ID: 59255
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: N1(CCC(CC1)C)C(CN)CC
• Canonical SMILES: CCC(N1CCC(CC1)C)CN
• InChI: InChI=1S/C10H22N2/c1-3-10(8-11)12-6-4-9(2)5-7-12/h9-10H,3-8,11H2,1-2H3
• InChIKey: MPVDGJTZDIASNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperidin-1-yl)butan-1-amine
• IUPAC Traditional name: 2-(4-methylpiperidin-1-yl)butan-1-amine
• Synonyms: [2-(4-Methylpiperidin-1-yl)butyl]amine

Database IDs

• MDL Number: MFCD09733622
• PubChem SID: 162064018
• PubChem CID: 16786869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4451911
• LogD (pH = 7.4): -1.2942821
• Log P: 1.4696683
• Molar Refractivity: 53.5713 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false