{2-[(3-methylpiperidin-1-yl)methyl]phenyl}methanamine

• ChemBase ID: 258263
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(Cc2c(CN)cccc2)CC(CCC1)C
• Canonical SMILES: NCc1ccccc1CN1CCCC(C1)C
• InChI: InChI=1S/C14H22N2/c1-12-5-4-8-16(10-12)11-14-7-3-2-6-13(14)9-15/h2-3,6-7,12H,4-5,8-11,15H2,1H3
• InChIKey: IVLIBJFMPDKULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(3-methylpiperidin-1-yl)methyl]phenyl}methanamine
• IUPAC Traditional name: {2-[(3-methylpiperidin-1-yl)methyl]phenyl}methanamine
• Synonyms: 1-{2-[(3-methylpiperidin-1-yl)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD08443442
• PubChem SID: 164314173
• PubChem CID: 16770155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9353247
• LogD (pH = 7.4): -1.4975303
• Log P: 2.25575
• Molar Refractivity: 69.6877 cm^3
• Polarizability: 27.442198 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.59

Product Information

• Purity: 95%