4-[(2-methylpiperidin-1-yl)methyl]aniline

• ChemBase ID: 14959
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2ccc(cc2)N)C(CCCC1)C
• Canonical SMILES: Nc1ccc(cc1)CN1CCCCC1C
• InChI: InChI=1S/C13H20N2/c1-11-4-2-3-9-15(11)10-12-5-7-13(14)8-6-12/h5-8,11H,2-4,9-10,14H2,1H3
• InChIKey: AJNSSUGFLMSCJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpiperidin-1-yl)methyl]aniline
• IUPAC Traditional name: 4-[(2-methylpiperidin-1-yl)methyl]aniline
• Synonyms: 4-(2-Methyl-piperidin-1-ylmethyl)-phenylamine; 4-[(2-methylpiperidin-1-yl)methyl]aniline

Database IDs

• MDL Number: MFCD05239097
• PubChem SID: 160978266
• PubChem CID: 3159023

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.0728589
• LogD (pH = 7.4): 0.082625456
• Log P: 2.3526578
• Molar Refractivity: 65.8619 cm^3
• Polarizability: 25.195389 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.461

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%