4-[(4-methylpiperidin-1-yl)methyl]aniline

• ChemBase ID: 13536
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: c1c(ccc(c1)N)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(cc1)N
• InChI: InChI=1S/C13H20N2/c1-11-6-8-15(9-7-11)10-12-2-4-13(14)5-3-12/h2-5,11H,6-10,14H2,1H3
• InChIKey: UJZKENORBCZXBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylpiperidin-1-yl)methyl]aniline
• IUPAC Traditional name: 4-[(4-methylpiperidin-1-yl)methyl]aniline
• Synonyms: 4-[(4-methylpiperidin-1-yl)methyl]aniline; 4-(4-Methyl-piperidin-1-ylmethyl)-phenylamine

Database IDs

• CAS Number: 262368-64-9
• MDL Number: MFCD03856632
• PubChem SID: 160976843
• PubChem CID: 1084995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1697855
• LogD (pH = 7.4): 0.10757548
• Log P: 2.2231019
• Molar Refractivity: 65.9917 cm^3
• Polarizability: 25.19539 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.461

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%