1-[(4-methylpiperidin-1-yl)methyl]cyclohexan-1-amine

• ChemBase ID: 17931
• Molecular Formular: C13H26N2
• Molecular Mass: 210.35894
• Monoisotopic Mass: 210.20959884
• SMILES: C(C1(CCCCC1)N)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)CC1(N)CCCCC1
• InChI: InChI=1S/C13H26N2/c1-12-5-9-15(10-6-12)11-13(14)7-3-2-4-8-13/h12H,2-11,14H2,1H3
• InChIKey: SGWXTVZGKKBMPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylpiperidin-1-yl)methyl]cyclohexan-1-amine
• IUPAC Traditional name: 1-[(4-methylpiperidin-1-yl)methyl]cyclohexan-1-amine
• Synonyms: 1-(4-Methyl-piperidin-1-ylmethyl)-cyclohexylamine

Database IDs

• MDL Number: MFCD07801199
• PubChem SID: 160981238
• PubChem CID: 6485705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2606173
• LogD (pH = 7.4): -1.1267855
• Log P: 2.2536101
• Molar Refractivity: 65.5323 cm^3
• Polarizability: 26.303617 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