{4-[(3-methylpiperidin-1-yl)methyl]phenyl}methanamine

• ChemBase ID: 257857
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(Cc2ccc(cc2)CN)CC(CCC1)C
• Canonical SMILES: NCc1ccc(cc1)CN1CCCC(C1)C
• InChI: InChI=1S/C14H22N2/c1-12-3-2-8-16(10-12)11-14-6-4-13(9-15)5-7-14/h4-7,12H,2-3,8-11,15H2,1H3
• InChIKey: NVPRDRGHQMCFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(3-methylpiperidin-1-yl)methyl]phenyl}methanamine
• IUPAC Traditional name: {4-[(3-methylpiperidin-1-yl)methyl]phenyl}methanamine
• Synonyms: 1-{4-[(3-methylpiperidin-1-yl)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD08444579
• PubChem SID: 164313767
• PubChem CID: 16228061

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.0884953
• LogD (pH = 7.4): -1.8112607
• Log P: 2.25575
• Molar Refractivity: 69.6877 cm^3
• Polarizability: 27.442192 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.64

Product Information

• Purity: 95%