{1-[(2-methylphenyl)methyl]piperidin-4-yl}methanamine

• ChemBase ID: 35625
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(Cc2c(C)cccc2)CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C14H22N2/c1-12-4-2-3-5-14(12)11-16-8-6-13(10-15)7-9-16/h2-5,13H,6-11,15H2,1H3
• InChIKey: GWPCEKVJSLDCLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-methylphenyl)methyl]piperidin-4-yl}methanamine
• IUPAC Traditional name: {1-[(2-methylphenyl)methyl]piperidin-4-yl}methanamine
• Synonyms: [1-(2-Methylbenzyl)piperidin-4-yl]methylamine

Database IDs

• MDL Number: MFCD06008204
• PubChem SID: 160998932
• PubChem CID: 1259151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.3434067
• LogD (pH = 7.4): -2.770748
• Log P: 2.0998425
• Molar Refractivity: 69.8417 cm^3
• Polarizability: 27.366194 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