[4-(4-methylpiperidin-1-yl)phenyl]methanamine

• ChemBase ID: 35504
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(c2ccc(cc2)CN)CCC(CC1)C
• Canonical SMILES: NCc1ccc(cc1)N1CCC(CC1)C
• InChI: InChI=1S/C13H20N2/c1-11-6-8-15(9-7-11)13-4-2-12(10-14)3-5-13/h2-5,11H,6-10,14H2,1H3
• InChIKey: PTNLGUVQBDMODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methylpiperidin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(4-methylpiperidin-1-yl)phenyl]methanamine
• Synonyms: [4-(4-methylpiperidin-1-yl)phenyl]methanamine; 1-[4-(4-Methylpiperidin-1-yl)phenyl]methanamine

Database IDs

• CAS Number: 486437-59-6
• MDL Number: MFCD04971042
• PubChem SID: 160998811
• PubChem CID: 17608930

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7980405
• LogD (pH = 7.4): 0.178214
• Log P: 2.3444433
• Molar Refractivity: 65.6506 cm^3
• Polarizability: 25.193605 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.451

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%