2-(4-methoxyphenyl)-2-(piperidin-1-yl)ethan-1-amine

• ChemBase ID: 31100
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: N1(C(c2ccc(cc2)OC)CN)CCCCC1
• Canonical SMILES: NCC(c1ccc(cc1)OC)N1CCCCC1
• InChI: InChI=1S/C14H22N2O/c1-17-13-7-5-12(6-8-13)14(11-15)16-9-3-2-4-10-16/h5-8,14H,2-4,9-11,15H2,1H3
• InChIKey: AJXUGVNIFNKCNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-(piperidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2-(piperidin-1-yl)ethanamine
• Synonyms: 2-(4-Methoxy-phenyl)-2-piperidin-1-yl-ethylamine; 2-(4-methoxyphenyl)-2-piperidin-1-ylethanamine

Database IDs

• CAS Number: 31466-51-0
• MDL Number: MFCD06366263
• PubChem SID: 160994407
• PubChem CID: 3838116

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2542074
• LogD (pH = 7.4): 0.005302003
• Log P: 1.8701208
• Molar Refractivity: 70.8259 cm^3
• Polarizability: 28.07919 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 165°C
• Partition Coefficient: 2.09
• Hydrophobicity(logP): 2.32

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%