[4-(3-methylpiperidin-1-yl)phenyl]methanamine

• ChemBase ID: 35491
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(c2ccc(cc2)CN)CC(CCC1)C
• Canonical SMILES: NCc1ccc(cc1)N1CCCC(C1)C
• InChI: InChI=1S/C13H20N2/c1-11-3-2-8-15(10-11)13-6-4-12(9-14)5-7-13/h4-7,11H,2-3,8-10,14H2,1H3
• InChIKey: LEWCLURGXMYKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-methylpiperidin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(3-methylpiperidin-1-yl)phenyl]methanamine
• Synonyms: 1-[4-(3-Methylpiperidin-1-yl)phenyl]methanamine; 1-[4-(3-methyl-1-piperidinyl)phenyl]methanamine

Database IDs

• CAS Number: 486437-66-5
• MDL Number: MFCD04971075
• PubChem SID: 160998798
• PubChem CID: 17608931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7843113
• LogD (pH = 7.4): 0.25504166
• Log P: 2.4223971
• Molar Refractivity: 65.5736 cm^3
• Polarizability: 25.193594 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false