1-{[2-(2-aminoethoxy)phenyl]methyl}piperidine dihydrochloride

• ChemBase ID: 15804
• Molecular Formular: C14H24Cl2N2O
• Molecular Mass: 307.25916
• Monoisotopic Mass: 306.12656876
• SMILES: C(c1c(cccc1)OCCN)N1CCCCC1.Cl.Cl
• Canonical SMILES: NCCOc1ccccc1CN1CCCCC1.Cl.Cl
• InChI: InChI=1S/C14H22N2O.2ClH/c15-8-11-17-14-7-3-2-6-13(14)12-16-9-4-1-5-10-16;;/h2-3,6-7H,1,4-5,8-12,15H2;2*1H
• InChIKey: UTPJOLPDLRLIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-aminoethoxy)phenyl]methyl}piperidine dihydrochloride
• IUPAC Traditional name: 1-{[2-(2-aminoethoxy)phenyl]methyl}piperidine dihydrochloride
• Synonyms: {2-[2-(Piperidin-1-ylmethyl)phenoxy]ethyl}amine dihydrochloride

Database IDs

• MDL Number: MFCD06801221
• PubChem SID: 160979111
• PubChem CID: 45075053

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0903087
• LogD (pH = 7.4): -1.2490776
• Log P: 1.8103536
• Molar Refractivity: 71.1557 cm^3
• Polarizability: 28.079876 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false