3-[(3-aminopiperidin-1-yl)methyl]phenol

• ChemBase ID: 308608
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(Cc2cc(O)ccc2)CC(N)CCC1
• Canonical SMILES: NC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C12H18N2O/c13-11-4-2-6-14(9-11)8-10-3-1-5-12(15)7-10/h1,3,5,7,11,15H,2,4,6,8-9,13H2
• InChIKey: MOFLDIVZDXWOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-aminopiperidin-1-yl)methyl]phenol
• IUPAC Traditional name: 3-[(3-aminopiperidin-1-yl)methyl]phenol
• Synonyms: 3-[(3-amino-1-piperidinyl)methyl]phenol

Database IDs

• CAS Number: 1044766-89-3
• MDL Number: MFCD11047881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.568749
• LogD (pH = 7.4): -0.8809335
• Log P: 0.5132621
• Molar Refractivity: 61.7426 cm^3
• Polarizability: 24.314796 Å^3
• Polar Surface Area: 49.49 Å^2