4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline

• ChemBase ID: 14683
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(Cc2ccc(cc2)N)C(CCCC1C)C
• Canonical SMILES: CC1CCCC(N1Cc1ccc(cc1)N)C
• InChI: InChI=1S/C14H22N2/c1-11-4-3-5-12(2)16(11)10-13-6-8-14(15)9-7-13/h6-9,11-12H,3-5,10,15H2,1-2H3
• InChIKey: OXTPGYNBWHJWOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline
• IUPAC Traditional name: 4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline
• Synonyms: 4-(2,6-Dimethyl-piperidin-1-ylmethyl)-phenylamine

Database IDs

• CAS Number: 328289-91-4
• MDL Number: MFCD05237229
• PubChem SID: 160977990
• PubChem CID: 3153997

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6930953
• LogD (pH = 7.4): 0.23785214
• Log P: 2.7692327
• Molar Refractivity: 70.2807 cm^3
• Polarizability: 27.042143 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