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

• ChemBase ID: 308306
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2cc(N)ccc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cccc(c1)N
• InChI: InChI=1S/C13H20N2/c1-11-4-3-7-15(9-11)10-12-5-2-6-13(14)8-12/h2,5-6,8,11H,3-4,7,9-10,14H2,1H3
• InChIKey: FBNVXAZXOQRQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 919018-27-2
• MDL Number: MFCD08690176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1336476
• LogD (pH = 7.4): -0.03122271
• Log P: 2.3010557
• Molar Refractivity: 65.9147 cm^3
• Polarizability: 25.195429 Å^3
• Polar Surface Area: 29.26 Å^2