4-[(2-ethylpiperidin-1-yl)methyl]aniline

• ChemBase ID: 30678
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(Cc2ccc(N)cc2)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1Cc1ccc(cc1)N
• InChI: InChI=1S/C14H22N2/c1-2-14-5-3-4-10-16(14)11-12-6-8-13(15)9-7-12/h6-9,14H,2-5,10-11,15H2,1H3
• InChIKey: MVPDGGMRKWOGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-ethylpiperidin-1-yl)methyl]aniline
• IUPAC Traditional name: 4-[(2-ethylpiperidin-1-yl)methyl]aniline
• Synonyms: 4-(2-Ethyl-piperidin-1-ylmethyl)-phenylamine

Database IDs

• MDL Number: MFCD05668679
• PubChem SID: 160993985
• PubChem CID: 3158971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5877039
• LogD (pH = 7.4): 0.34040627
• Log P: 2.8751802
• Molar Refractivity: 70.3859 cm^3
• Polarizability: 27.042143 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false