[2-(piperidin-1-ylmethyl)phenyl]methanamine

• ChemBase ID: 30894
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2c(CN)cccc2)CCCCC1
• Canonical SMILES: NCc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C13H20N2/c14-10-12-6-2-3-7-13(12)11-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11,14H2
• InChIKey: LVWBHCPEDVLOCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(piperidin-1-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [2-(piperidin-1-ylmethyl)phenyl]methanamine
• Synonyms: 1-[2-(piperidin-1-ylmethyl)phenyl]methanamine; 2-Piperidin-1-ylmethyl-benzylamine

Database IDs

• CAS Number: 32743-18-3
• MDL Number: MFCD07352291
• PubChem SID: 160994201
• PubChem CID: 6484223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.411146
• LogD (pH = 7.4): -2.0067835
• Log P: 1.8907771
• Molar Refractivity: 65.2161 cm^3
• Polarizability: 25.5952 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.071

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%