4-[(3-methylpiperidin-1-yl)methyl]aniline

• ChemBase ID: 258028
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2ccc(N)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1ccc(cc1)N
• InChI: InChI=1S/C13H20N2/c1-11-3-2-8-15(9-11)10-12-4-6-13(14)7-5-12/h4-7,11H,2-3,8-10,14H2,1H3
• InChIKey: SGENRNIJCPZVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methylpiperidin-1-yl)methyl]aniline
• IUPAC Traditional name: 4-[(3-methylpiperidin-1-yl)methyl]aniline
• Synonyms: 4-[(3-methylpiperidin-1-yl)methyl]aniline

Database IDs

• MDL Number: MFCD09036983
• PubChem SID: 164313938
• PubChem CID: 16771288

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1255211
• LogD (pH = 7.4): 0.026283104
• Log P: 2.3010557
• Molar Refractivity: 65.9147 cm^3
• Polarizability: 25.19539 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.461

Product Information

• Purity: 95%