[1-(propan-2-yl)piperidin-4-yl]methanamine

• ChemBase ID: 57225
• Molecular Formular: C9H20N2
• Molecular Mass: 156.2685
• Monoisotopic Mass: 156.16264865
• SMILES: C1CN(CCC1CN)C(C)C
• Canonical SMILES: NCC1CCN(CC1)C(C)C
• InChI: InChI=1S/C9H20N2/c1-8(2)11-5-3-9(7-10)4-6-11/h8-9H,3-7,10H2,1-2H3
• InChIKey: IYCMYOWBZQNVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yl)piperidin-4-yl]methanamine
• IUPAC Traditional name: (1-isopropylpiperidin-4-yl)methanamine
• Synonyms: 1-(1-isopropylpiperidin-4-yl)methanamine; [(1-Isopropylpiperidin-4-yl)methyl]amine

Database IDs

• CAS Number: 132740-52-4
• MDL Number: MFCD07365293
• PubChem SID: 162061988
• PubChem CID: 7258859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.857976
• LogD (pH = 7.4): -4.626726
• Log P: 0.635331
• Molar Refractivity: 49.3553 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.873

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%