[1-(propan-2-yl)piperidin-3-yl]methanamine

• ChemBase ID: 16960
• Molecular Formular: C9H20N2
• Molecular Mass: 156.2685
• Monoisotopic Mass: 156.16264865
• SMILES: N1(CC(CCC1)CN)C(C)C
• Canonical SMILES: NCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C9H20N2/c1-8(2)11-5-3-4-9(6-10)7-11/h8-9H,3-7,10H2,1-2H3
• InChIKey: FGNRRDAUWGLVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yl)piperidin-3-yl]methanamine
• IUPAC Traditional name: (1-isopropylpiperidin-3-yl)methanamine
• Synonyms: 1-(1-isopropylpiperidin-3-yl)methanamine; [1-(propan-2-yl)piperidin-3-yl]methanamine; C-(1-Isopropyl-piperidin-3-yl)-methylamine

Database IDs

• CAS Number: 875400-96-7
• MDL Number: MFCD07186370
• PubChem SID: 160980267
• PubChem CID: 3157476

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.177281
• LogD (pH = 7.4): -3.1356864
• Log P: 0.6768877
• Molar Refractivity: 49.2565 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

• Hydrophobicity(logP): 0.851

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%