3-(piperazin-1-ylmethyl)phenol

• ChemBase ID: 309281
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: N1(Cc2cc(O)ccc2)CCNCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCNCC1
• InChI: InChI=1S/C11H16N2O/c14-11-3-1-2-10(8-11)9-13-6-4-12-5-7-13/h1-3,8,12,14H,4-7,9H2
• InChIKey: APDLKHAYHYJBDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-ylmethyl)phenol
• IUPAC Traditional name: 3-(piperazin-1-ylmethyl)phenol
• Synonyms: 3-(1-piperazinylmethyl)phenol

Database IDs

• CAS Number: 443694-34-6
• MDL Number: MFCD12824994

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.073094
• LogD (pH = 7.4): -0.73874277
• Log P: 0.5165156
• Molar Refractivity: 57.337 cm^3
• Polarizability: 22.469582 Å^3
• Polar Surface Area: 35.5 Å^2