{4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl}methanamine

• ChemBase ID: 258526
• Molecular Formular: C15H24N2
• Molecular Mass: 232.36446
• Monoisotopic Mass: 232.19394878
• SMILES: N1(CC(CC(C1)C)C)Cc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)CN1CC(C)CC(C1)C
• InChI: InChI=1S/C15H24N2/c1-12-7-13(2)10-17(9-12)11-15-5-3-14(8-16)4-6-15/h3-6,12-13H,7-11,16H2,1-2H3
• InChIKey: YMVFPSOLZLYHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl}methanamine
• IUPAC Traditional name: {4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl}methanamine
• Synonyms: {4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD08442766
• PubChem SID: 164314436
• PubChem CID: 16769563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7847571
• LogD (pH = 7.4): -1.7237921
• Log P: 2.6207228
• Molar Refractivity: 74.1593 cm^3
• Polarizability: 29.289196 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.159

Product Information

• Purity: 95%