[2-(3-methylpiperidin-1-yl)phenyl]methanamine

• ChemBase ID: 31337
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(c2c(CN)cccc2)CC(CCC1)C
• Canonical SMILES: NCc1ccccc1N1CCCC(C1)C
• InChI: InChI=1S/C13H20N2/c1-11-5-4-8-15(10-11)13-7-3-2-6-12(13)9-14/h2-3,6-7,11H,4-5,8-10,14H2,1H3
• InChIKey: GDYYTQZYOAPEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-methylpiperidin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(3-methylpiperidin-1-yl)phenyl]methanamine
• Synonyms: 2-(3-Methyl-piperidin-1-yl)-benzylamine

Database IDs

• MDL Number: MFCD04971084
• PubChem SID: 160994644
• PubChem CID: 19621405

CALCULATED PROPERTIES

• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5136921
• LogD (pH = 7.4): 0.7580427
• Log P: 2.4223971
• Molar Refractivity: 65.5736 cm^3
• Polarizability: 25.193884 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false