1-[(3-methylphenyl)methyl]piperidin-4-amine

• ChemBase ID: 258701
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2cc(ccc2)C)CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C13H20N2/c1-11-3-2-4-12(9-11)10-15-7-5-13(14)6-8-15/h2-4,9,13H,5-8,10,14H2,1H3
• InChIKey: DFJQENRMQNZDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]piperidin-4-amine
• Synonyms: 1-[(3-methylphenyl)methyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD09044467
• PubChem SID: 164314611
• PubChem CID: 12641835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9505773
• LogD (pH = 7.4): -1.8690319
• Log P: 1.6392418
• Molar Refractivity: 65.0237 cm^3
• Polarizability: 25.518991 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.681

Product Information

• Purity: 95%