{1-[(4-methylphenyl)methyl]piperidin-4-yl}methanamine

• ChemBase ID: 271629
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(Cc2ccc(cc2)C)CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C14H22N2/c1-12-2-4-14(5-3-12)11-16-8-6-13(10-15)7-9-16/h2-5,13H,6-11,15H2,1H3
• InChIKey: JHJSPOWOZORBLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-methylphenyl)methyl]piperidin-4-yl}methanamine
• IUPAC Traditional name: {1-[(4-methylphenyl)methyl]piperidin-4-yl}methanamine
• Synonyms: {1-[(4-methylphenyl)methyl]piperidin-4-yl}methanamine

Database IDs

• MDL Number: MFCD07365304
• PubChem SID: 164327539
• PubChem CID: 24274891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.282747
• LogD (pH = 7.4): -2.5126836
• Log P: 2.0998425
• Molar Refractivity: 69.8417 cm^3
• Polarizability: 27.365921 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.3

Product Information

• Purity: 95%